<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:a="http://www.iochem-bd.org/dictionary/adf/"
        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:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="adf.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="adf">
            <module cmlx:templateRef="adf.runtype">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-15</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">ADF</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">2019</scalar>
               </parameter>
               <parameter dictRef="cc:compileDate">
                  <scalar dataType="xsd:string">2019-04-25</scalar>
               </parameter>
               <parameter dictRef="cc:programFlavour">
                  <scalar dataType="xsd:string">x86_64_linux_intel / intelmpi</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:string">Jun24-2023 04:40:58</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Hydrogen (TZP)</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:runtype">
                  <scalar dataType="xsd:string">SINGLE POINT</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">M06-L                                   == Not Default ==</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.0">TZP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.1">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.1622"
                        y3="9.2530"
                        z3="-1.6830"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.8508"
                        y3="-5.7784"
                        z3="-0.6878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.1280"
                        y3="-0.0660"
                        z3="-0.8378"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6134"
                        y3="-3.2930"
                        z3="4.9244"/>
                  <atom elementType="O" id="a5" x3="0.4931" y3="8.2226" z3="0.1620"/>
                  <atom elementType="Nb"
                        id="a6"
                        x3="-2.6194"
                        y3="2.9303"
                        z3="-1.2312"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.0572"
                        y3="-2.0597"
                        z3="3.0560"/>
                  <atom elementType="O"
                        id="a8"
                        x3="7.8329"
                        y3="-6.0222"
                        z3="-1.1427"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.2467"
                        y3="-8.5241"
                        z3="3.6249"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.9606"
                        y3="-5.8312"
                        z3="4.0994"/>
                  <atom elementType="Nb"
                        id="a11"
                        x3="3.3549"
                        y3="-5.4402"
                        z3="0.4572"/>
                  <atom elementType="Nb"
                        id="a12"
                        x3="3.8430"
                        y3="-3.9272"
                        z3="3.7469"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.6844"
                        y3="6.5568"
                        z3="2.2616"/>
                  <atom elementType="Nb"
                        id="a14"
                        x3="1.9669"
                        y3="-2.6700"
                        z3="1.4250"/>
                  <atom elementType="O"
                        id="a15"
                        x3="5.5573"
                        y3="-3.4709"
                        z3="4.4531"/>
                  <atom elementType="Nb"
                        id="a16"
                        x3="-3.6732"
                        y3="-0.5352"
                        z3="0.2354"/>
                  <atom elementType="Nb"
                        id="a17"
                        x3="-6.1980"
                        y3="-1.7716"
                        z3="1.8844"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-4.4093"
                        y3="-1.3690"
                        z3="-1.4550"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-8.0261"
                        y3="-6.2028"
                        z3="1.4232"/>
                  <atom elementType="Nb"
                        id="a20"
                        x3="-6.3741"
                        y3="-0.4335"
                        z3="-1.5264"/>
                  <atom elementType="O"
                        id="a21"
                        x3="6.2908"
                        y3="-3.4770"
                        z3="-0.3678"/>
                  <atom elementType="O"
                        id="a22"
                        x3="6.3909"
                        y3="-7.0609"
                        z3="1.2613"/>
                  <atom elementType="Nb"
                        id="a23"
                        x3="1.3161"
                        y3="3.5438"
                        z3="-0.1458"/>
                  <atom elementType="Nb"
                        id="a24"
                        x3="5.2607"
                        y3="-2.5698"
                        z3="0.9475"/>
                  <atom elementType="Nb"
                        id="a25"
                        x3="5.2187"
                        y3="-6.8934"
                        z3="2.8895"/>
                  <atom elementType="Nb"
                        id="a26"
                        x3="-4.8270"
                        y3="-3.4549"
                        z3="-0.8039"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-5.7000"
                        y3="-1.1491"
                        z3="3.4835"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-0.7029"
                        y3="10.3370"
                        z3="-1.6381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6158"
                        y3="-5.3526"
                        z3="-1.0915"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-10.7335"
                        y3="-0.9880"
                        z3="0.4034"/>
                  <atom elementType="O"
                        id="a31"
                        x3="7.9327"
                        y3="-4.7196"
                        z3="1.5368"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-5.5308"
                        y3="-4.9221"
                        z3="0.1540"/>
                  <atom elementType="Nb"
                        id="a33"
                        x3="-7.5507"
                        y3="-4.6494"
                        z3="0.6749"/>
                  <atom elementType="Nb"
                        id="a34"
                        x3="3.9105"
                        y3="0.8188"
                        z3="0.5218"/>
                  <atom elementType="Nb"
                        id="a35"
                        x3="-9.0960"
                        y3="-1.6326"
                        z3="0.0798"/>
                  <atom elementType="O"
                        id="a36"
                        x3="-1.0639"
                        y3="7.2843"
                        z3="-1.8903"/>
                  <atom elementType="Nb"
                        id="a37"
                        x3="6.7212"
                        y3="-5.4686"
                        z3="0.1460"/>
                  <atom elementType="Nb"
                        id="a38"
                        x3="-1.2297"
                        y3="-3.7926"
                        z3="-0.2378"/>
                  <atom elementType="Nb"
                        id="a39"
                        x3="-7.6709"
                        y3="-3.3744"
                        z3="-2.5122"/>
                  <atom elementType="Nb"
                        id="a40"
                        x3="1.6563"
                        y3="6.7200"
                        z3="0.4832"/>
                  <atom elementType="Nb"
                        id="a41"
                        x3="-0.2044"
                        y3="5.6362"
                        z3="-2.2129"/>
                  <atom elementType="Nb"
                        id="a42"
                        x3="7.1463"
                        y3="-4.0734"
                        z3="3.2466"/>
                  <atom elementType="O"
                        id="a43"
                        x3="3.4074"
                        y3="-3.3298"
                        z3="0.0757"/>
                  <atom elementType="O"
                        id="a44"
                        x3="1.7168"
                        y3="7.4026"
                        z3="-6.1945"/>
                  <atom elementType="O"
                        id="a45"
                        x3="8.5710"
                        y3="-3.6094"
                        z3="4.2255"/>
                  <atom elementType="O"
                        id="a46"
                        x3="1.6384"
                        y3="6.6673"
                        z3="-1.9560"/>
                  <atom elementType="O"
                        id="a47"
                        x3="5.0462"
                        y3="1.9973"
                        z3="-0.5087"/>
                  <atom elementType="Nb"
                        id="a48"
                        x3="0.3216"
                        y3="8.8785"
                        z3="-1.7784"/>
                  <atom elementType="Nb"
                        id="a49"
                        x3="3.1773"
                        y3="4.9266"
                        z3="-2.3796"/>
                  <atom elementType="Nb"
                        id="a50"
                        x3="3.6995"
                        y3="8.2314"
                        z3="-1.8034"/>
                  <atom elementType="Nb"
                        id="a51"
                        x3="1.7213"
                        y3="7.1801"
                        z3="-4.4187"/>
                  <atom elementType="O"
                        id="a52"
                        x3="2.2553"
                        y3="-4.4521"
                        z3="2.1316"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.7016"
                        y3="2.5331"
                        z3="-1.3136"/>
                  <atom elementType="O"
                        id="a54"
                        x3="-9.1407"
                        y3="-3.4928"
                        z3="0.8336"/>
                  <atom elementType="O"
                        id="a55"
                        x3="-1.4535"
                        y3="-4.6675"
                        z3="1.2756"/>
                  <atom elementType="O"
                        id="a56"
                        x3="-5.6222"
                        y3="-3.8497"
                        z3="-2.4809"/>
                  <atom elementType="O"
                        id="a57"
                        x3="-6.9248"
                        y3="-1.4917"
                        z3="-3.0148"/>
                  <atom elementType="O"
                        id="a58"
                        x3="-8.0151"
                        y3="-1.0865"
                        z3="1.7033"/>
                  <atom elementType="O"
                        id="a59"
                        x3="2.3137"
                        y3="-0.6356"
                        z3="0.6476"/>
                  <atom elementType="O"
                        id="a60"
                        x3="-2.8414"
                        y3="-0.3010"
                        z3="2.0572"/>
                  <atom elementType="O"
                        id="a61"
                        x3="-3.7455"
                        y3="2.4640"
                        z3="-2.7245"/>
                  <atom elementType="O"
                        id="a62"
                        x3="0.5321"
                        y3="8.6200"
                        z3="-3.7477"/>
                  <atom elementType="O"
                        id="a63"
                        x3="-6.7295"
                        y3="-3.5921"
                        z3="2.2343"/>
                  <atom elementType="O"
                        id="a64"
                        x3="-5.8803"
                        y3="1.1490"
                        z3="-2.2725"/>
                  <atom elementType="O"
                        id="a65"
                        x3="0.1782"
                        y3="5.3137"
                        z3="-0.0892"/>
                  <atom elementType="O"
                        id="a66"
                        x3="-8.2288"
                        y3="-4.0071"
                        z3="-4.0922"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-4.6262"
                        y3="1.9427"
                        z3="-2.5400"/>
                  <atom elementType="O"
                        id="a68"
                        x3="0.7919"
                        y3="3.3476"
                        z3="1.7922"/>
                  <atom elementType="O"
                        id="a69"
                        x3="3.7833"
                        y3="-2.2603"
                        z3="2.4462"/>
                  <atom elementType="O"
                        id="a70"
                        x3="-1.8576"
                        y3="-1.7143"
                        z3="-0.2721"/>
                  <atom elementType="O"
                        id="a71"
                        x3="5.0846"
                        y3="-4.5551"
                        z3="1.8585"/>
                  <atom elementType="O"
                        id="a72"
                        x3="-2.8669"
                        y3="1.0462"
                        z3="-0.4227"/>
                  <atom elementType="O"
                        id="a73"
                        x3="-1.6611"
                        y3="4.3506"
                        z3="-2.2049"/>
                  <atom elementType="O"
                        id="a74"
                        x3="2.8180"
                        y3="5.4113"
                        z3="-4.1839"/>
                  <atom elementType="O"
                        id="a75"
                        x3="2.1722"
                        y3="9.5318"
                        z3="-1.6529"/>
                  <atom elementType="O"
                        id="a76"
                        x3="1.2612"
                        y3="3.9541"
                        z3="-2.1252"/>
                  <atom elementType="O"
                        id="a77"
                        x3="-0.6039"
                        y3="2.4695"
                        z3="-0.6028"/>
                  <atom elementType="O"
                        id="a78"
                        x3="6.6615"
                        y3="-2.3245"
                        z3="2.2030"/>
                  <atom elementType="O"
                        id="a79"
                        x3="0.1127"
                        y3="5.8632"
                        z3="-4.0685"/>
                  <atom elementType="O"
                        id="a80"
                        x3="-7.9263"
                        y3="-4.9028"
                        z3="-1.2690"/>
                  <atom elementType="O"
                        id="a81"
                        x3="-5.5160"
                        y3="-0.0337"
                        z3="0.5604"/>
                  <atom elementType="O"
                        id="a82"
                        x3="2.2919"
                        y3="1.9067"
                        z3="-0.1210"/>
                  <atom elementType="O"
                        id="a83"
                        x3="3.3113"
                        y3="8.1443"
                        z3="-3.7839"/>
                  <atom elementType="O"
                        id="a84"
                        x3="4.2095"
                        y3="3.4373"
                        z3="-2.4894"/>
                  <atom elementType="O"
                        id="a85"
                        x3="6.7371"
                        y3="-5.9253"
                        z3="3.7867"/>
                  <atom elementType="O"
                        id="a86"
                        x3="3.3084"
                        y3="7.6860"
                        z3="0.1052"/>
                  <atom elementType="O"
                        id="a87"
                        x3="4.4419"
                        y3="6.3302"
                        z3="-2.0037"/>
                  <atom elementType="O"
                        id="a88"
                        x3="2.7698"
                        y3="4.8133"
                        z3="-0.1081"/>
                  <atom elementType="O"
                        id="a89"
                        x3="1.9219"
                        y3="-5.9202"
                        z3="-0.5508"/>
                  <atom elementType="O"
                        id="a90"
                        x3="-6.6956"
                        y3="-2.4609"
                        z3="-0.3990"/>
                  <atom elementType="O"
                        id="a91"
                        x3="3.6257"
                        y3="-6.9658"
                        z3="1.6079"/>
                  <atom elementType="O"
                        id="a92"
                        x3="-4.3696"
                        y3="-2.3809"
                        z3="1.0099"/>
                  <atom elementType="O"
                        id="a93"
                        x3="-2.9824"
                        y3="-3.9796"
                        z3="-1.1248"/>
                  <atom elementType="O"
                        id="a94"
                        x3="0.4651"
                        y3="-2.7335"
                        z3="0.2688"/>
                  <atom elementType="O"
                        id="a95"
                        x3="5.0267"
                        y3="-0.7897"
                        z3="0.2149"/>
                  <atom elementType="O"
                        id="a96"
                        x3="-9.2373"
                        y3="-2.4516"
                        z3="-1.7553"/>
                  <atom elementType="H"
                        id="a97"
                        x3="-1.1005"
                        y3="-1.2821"
                        z3="0.1724"/>
                  <atom elementType="O"
                        id="a98"
                        x3="4.1953"
                        y3="1.2953"
                        z3="2.1949"/>
                  <atom elementType="O"
                        id="a99"
                        x3="-3.5664"
                        y3="3.8293"
                        z3="-0.0413"/>
                  <atom elementType="O"
                        id="a100"
                        x3="-0.2437"
                        y3="-4.9072"
                        z3="-1.4653"/>
                  <atom elementType="H"
                        id="a101"
                        x3="-0.6975"
                        y3="1.7220"
                        z3="0.0192"/>
                  <atom elementType="H"
                        id="a102"
                        x3="1.5673"
                        y3="-0.3286"
                        z3="0.0986"/>
                  <atom elementType="H"
                        id="a103"
                        x3="-2.3544"
                        y3="0.5439"
                        z3="2.1171"/>
                  <atom elementType="H"
                        id="a104"
                        x3="1.1852"
                        y3="2.5363"
                        z3="2.1722"/>
                  <atom elementType="H"
                        id="a105"
                        x3="1.5432"
                        y3="-2.3744"
                        z3="3.8783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a61" order="S"/>
                  <bond atomRefs2="a6 a73" order="S"/>
                  <bond atomRefs2="a6 a99" order="S"/>
                  <bond atomRefs2="a6 a72" order="S"/>
                  <bond atomRefs2="a6 a77" order="S"/>
                  <bond atomRefs2="a7 a105" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a89" order="S"/>
                  <bond atomRefs2="a11 a91" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a69" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a71" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a52" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a69" order="S"/>
                  <bond atomRefs2="a14 a59" order="S"/>
                  <bond atomRefs2="a14 a94" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a81" order="S"/>
                  <bond atomRefs2="a16 a60" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a16 a70" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a58" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a63" order="S"/>
                  <bond atomRefs2="a17 a92" order="S"/>
                  <bond atomRefs2="a17 a81" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a64" order="S"/>
                  <bond atomRefs2="a20 a81" order="S"/>
                  <bond atomRefs2="a20 a90" order="S"/>
                  <bond atomRefs2="a20 a57" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a82" order="S"/>
                  <bond atomRefs2="a23 a88" order="S"/>
                  <bond atomRefs2="a23 a76" order="S"/>
                  <bond atomRefs2="a23 a68" order="S"/>
                  <bond atomRefs2="a23 a65" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a24 a95" order="S"/>
                  <bond atomRefs2="a24 a71" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a78" order="S"/>
                  <bond atomRefs2="a24 a69" order="S"/>
                  <bond atomRefs2="a25 a85" order="S"/>
                  <bond atomRefs2="a25 a91" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a93" order="S"/>
                  <bond atomRefs2="a26 a90" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a92" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a100" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a63" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a34 a95" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a98" order="S"/>
                  <bond atomRefs2="a34 a82" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a96" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a38 a94" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a93" order="S"/>
                  <bond atomRefs2="a38 a100" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a39 a80" order="S"/>
                  <bond atomRefs2="a39 a66" order="S"/>
                  <bond atomRefs2="a39 a96" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a86" order="S"/>
                  <bond atomRefs2="a40 a88" order="S"/>
                  <bond atomRefs2="a40 a65" order="S"/>
                  <bond atomRefs2="a41 a79" order="S"/>
                  <bond atomRefs2="a41 a73" order="S"/>
                  <bond atomRefs2="a41 a65" order="S"/>
                  <bond atomRefs2="a41 a76" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a85" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a47 a53" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a75" order="S"/>
                  <bond atomRefs2="a49 a87" order="S"/>
                  <bond atomRefs2="a49 a84" order="S"/>
                  <bond atomRefs2="a49 a76" order="S"/>
                  <bond atomRefs2="a49 a74" order="S"/>
                  <bond atomRefs2="a49 a88" order="S"/>
                  <bond atomRefs2="a50 a83" order="S"/>
                  <bond atomRefs2="a50 a87" order="S"/>
                  <bond atomRefs2="a50 a75" order="S"/>
                  <bond atomRefs2="a50 a86" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a51 a83" order="S"/>
                  <bond atomRefs2="a51 a62" order="S"/>
                  <bond atomRefs2="a51 a79" order="S"/>
                  <bond atomRefs2="a59 a102" order="S"/>
                  <bond atomRefs2="a60 a103" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a68 a104" order="S"/>
                  <bond atomRefs2="a70 a97" order="S"/>
                  <bond atomRefs2="a77 a101" order="S"/>
               </bondArray>
               <formula concise="H9Nb24O72"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3381.709920000006</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/24Nb.6H2O.3HO.63O/h;;;;;;;;;;;;;;;;;;;;;;;;6*1H2;3*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;6*+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6/rH9Nb24O72/c25-1(26)67-17(44)76-5(32)50-4(31)51-6(33,52-5,77-17)62-14(41,60-4)88-13(40,59-4,61-5)89(17)20(88,47,68-1,90(14)17)69-2(27,28)71-22(49,92-16(43)64-8(35)53-9(36,66-16)57-11(38,55-8)81-19(92,46,79-8)86-23(74-2,82-9,84-11,94(16)22)96(19)22)73-3(29,30)72-21(48,70-1)91-15(42)63-7(34)54-10(37,65-15)58-12(39,56-7)80-18(91,45,78-7)87-24(75-3,83-10,85-12,93(15)21)95(18)21/h25,27,29,47-49,68,71-72H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:11;12;17;20;24;25;26;33;35;37;39;40;41;42;48;49;50;51;6;14;16;23;34;38;7;100;47;60;61;68;59;70;77;1;2;3;4;5;8;9;10;13;15;18;19;21;22;27;28;30;31;32;36;43;44;45;46;52;54;55;56;57;58;62;63;64;65;66;69;71;72;73;74;75;76;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;98;99/CRV:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:105nO1OOO1ONbOO1O1ONbNbO1NbONbNbO3O1NbOONbNbNbNbO1O1HO1OONbNbNbONbNbNbNbNbNbO3O1O1O1ONbNbNbNbO3HOO1OOOO3OOOOO1O3O1HOO3O3OOOOOO3O3OOOO3OOO1OOOO3O1OOO3OOOOHO1O1OHHHHH/rB:;;;;;;;;;s2;s4s10;;s7;s12;;;s16;;s3s18;;;;s21;s9s10s22;s18;s17;;;;;s26;s19s32;;s3s30;;s2s8s21s22s31;;;s5s13;s36;s15s31;s11s14s24;;s42;s41;s34;s5s28s36;;s1;s44;s11s12s14;s47;s33s35;s38;s26s39;s20s39;s17s35;s14s34;s16;s6;s48s51;s17s33;s20;s23s40s41;s39;s61;s23;s12s14s24;s16s38;s12s24;s6s16;s6s41;s49s51;s48s50;s23s41s49;s6s23;s24s42;s41s51;s33s39;s16s17s20;s23s34;s50s51;s49;s25s42;s40s50;s49s50;s23s40s49;s11;s20s26;s11s25;s16s17s26;s26s38;s14s38;s24s34;s35s39;s70;s34;s6;s29s38;s77;s59;s60;s68;s7;/rC:5.1622,9.253,-1.683;4.8508,-5.7784,-.6878;-8.128,-.066,-.8378;2.6134,-3.293,4.9244;.4931,8.2226,.162;-2.6194,2.9303,-1.2312;1.0572,-2.0597,3.056;7.8329,-6.0222,-1.1427;5.2467,-8.5241,3.6249;3.9606,-5.8312,4.0994;3.3549,-5.4402,.4572;3.843,-3.9272,3.7469;1.6844,6.5568,2.2616;1.9669,-2.67,1.425;5.5573,-3.4709,4.4531;-3.6732,-.5352,.2354;-6.198,-1.7716,1.8844;-4.4093,-1.369,-1.455;-8.0261,-6.2028,1.4232;-6.3741,-.4335,-1.5264;6.2908,-3.477,-.3678;6.3909,-7.0609,1.2613;1.3161,3.5438,-.1458;5.2607,-2.5698,.9475;5.2187,-6.8934,2.8895;-4.827,-3.4549,-.8039;-5.7,-1.1491,3.4835;-.7029,10.337,-1.6381;.6158,-5.3526,-1.0915;-10.7335,-.988,.4034;7.9327,-4.7196,1.5368;-5.5308,-4.9221,.154;-7.5507,-4.6494,.6749;3.9105,.8188,.5218;-9.096,-1.6326,.0798;-1.0639,7.2843,-1.8903;6.7212,-5.4686,.146;-1.2297,-3.7926,-.2378;-7.6709,-3.3744,-2.5122;1.6563,6.72,.4832;-.2044,5.6362,-2.2129;7.1463,-4.0734,3.2466;3.4074,-3.3298,.0757;1.7168,7.4026,-6.1945;8.571,-3.6094,4.2255;1.6384,6.6673,-1.956;5.0462,1.9973,-.5087;.3216,8.8785,-1.7784;3.1773,4.9266,-2.3796;3.6995,8.2314,-1.8034;1.7213,7.1801,-4.4187;2.2553,-4.4521,2.1316;4.7016,2.5331,-1.3136;-9.1407,-3.4928,.8336;-1.4535,-4.6675,1.2756;-5.6222,-3.8497,-2.4809;-6.9248,-1.4917,-3.0148;-8.0151,-1.0865,1.7033;2.3137,-.6356,.6476;-2.8414,-.301,2.0572;-3.7455,2.464,-2.7245;.5321,8.62,-3.7477;-6.7295,-3.5921,2.2343;-5.8803,1.149,-2.2725;.1782,5.3137,-.0892;-8.2288,-4.0071,-4.0922;-4.6262,1.9427,-2.54;.7919,3.3476,1.7922;3.7833,-2.2603,2.4462;-1.8576,-1.7143,-.2721;5.0846,-4.5551,1.8585;-2.8669,1.0462,-.4227;-1.6611,4.3506,-2.2049;2.818,5.4113,-4.1839;2.1722,9.5318,-1.6529;1.2612,3.9541,-2.1252;-.6039,2.4695,-.6028;6.6615,-2.3245,2.203;.1127,5.8632,-4.0685;-7.9263,-4.9028,-1.269;-5.516,-.0337,.5604;2.2919,1.9067,-.121;3.3113,8.1443,-3.7839;4.2095,3.4373,-2.4894;6.7371,-5.9253,3.7867;3.3084,7.686,.1052;4.4419,6.3302,-2.0037;2.7698,4.8133,-.1081;1.9219,-5.9202,-.5508;-6.6956,-2.4609,-.399;3.6257,-6.9658,1.6079;-4.3696,-2.3809,1.0099;-2.9824,-3.9796,-1.1248;.4651,-2.7335,.2688;5.0267,-.7897,.2149;-9.2373,-2.4516,-1.7553;-1.1005,-1.2821,.1724;4.1953,1.2953,2.1949;-3.5664,3.8293,-.0413;-.2437,-4.9072,-1.4653;-.6975,1.722,.0192;1.5673,-.3286,.0986;-2.3544,.5439,2.1171;1.1852,2.5363,2.1722;1.5432,-2.3744,3.8783;/R:/0/N:6,34,38,50,48,51,35,25,37,33,42,39,40,49,17,11,41,20,12,23,16,14,24,26,61,99,47,98,100,55,1,28,44,30,9,8,19,45,66,13,84,27,89,46,64,4,68,60,7,75,83,62,22,54,85,96,31,80,86,87,5,74,58,91,63,2,73,77,82,72,59,70,94,95,93,36,79,3,10,57,15,21,32,78,56,71,90,88,65,76,81,52,92,43,18,69/E:(5,6)(13,14)(32,33)(40,41)(50,51)(59,60)(61,62)(76,77)(89,90)/CRV:17.6,18.6,19.6,20.6,21.6,22.6,23.6,24.6,26.1,28.1,30.1,31.1,32.1,33.1,34.1,35.1,36.1,37.1,38.1,39.1,40.1,41.1,42.1,43.1,44.1,45.1,46.1,68.3,71.3,72.3,88.3,89.3,90.3,91.3,92.3,93.3,94.3,95.3,96.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2740" startLine="2739"/>
                  <list cmlx:templateRef="spin" endLine="2744" startLine="2742">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2753" startLine="2746">
                     <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
                     <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="solvation" dictRef="cc:userDefinedModule">
                  <list id="cosmo">
                     <scalar dataType="xsd:integer" dictRef="a:ndiv">3</scalar>
                     <scalar dataType="xsd:integer" dictRef="a:nfdiv">1</scalar>
                     <scalar dataType="xsd:double" dictRef="a:rsol" units="nonsi:angstrom">1.93000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:epsl">78.39000</scalar>
                     <scalar dataType="xsd:string" dictRef="a:cosmomethod">conjugate-gradient</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ncix">1000</scalar>
                     <scalar dataType="xsd:double" dictRef="a:ccnv">1.0E-08</scalar>
                     <scalar dataType="xsd:double" dictRef="a:gdsf">0.00000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="fragment.files" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="O" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.O</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun24-2023 04:40:57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Oxygen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="Nb" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun24-2023 04:40:55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                        </atom>
                     </list>
                  </module>
                  <module cmlx:templateRef="atom">
                     <list cmlx:templateRef="elementType">
                        <atom elementType="H" id="a1">
                           <scalar dataType="xsd:string" dictRef="a:file">t21.H</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ADF 2019</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:runtime">Jun24-2023 04:40:54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:nodes">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:processors">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementName">Hydrogen</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                        </atom>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">6058.99</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">46.99</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">6151.97</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbital.energies.zora" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energies" dictRef="energies">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="20">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="20"
                            units="nonsi:electronvolt">-5.718 -5.709 -5.706 -5.690 -5.682 -5.663 -5.649 -5.508 -5.472 -5.461 -2.257 -2.199 -2.112 -2.014 -1.929 -1.849 -1.804 -1.749 -1.738 -1.675</array>
                     <array dataType="xsd:string" dictRef="cc:irrep" size="20">A A A A A A A A A A A A A A A A A A A A</array>
                  </list>
               </module>
               <module cmlx:templateRef="mulliken" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="charges">
                     <list cmlx:templateRef="row" id="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="105">O O O O O Nb O O O O Nb Nb O Nb O Nb Nb O O Nb O O Nb Nb Nb Nb O O H O O O Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O O O O Nb Nb Nb Nb O H O O O O O O O O O O O O O H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O H O O O H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="105">-1.0120 -1.1057 -1.1081 -1.0331 -1.1121 2.6258 -0.8493 -1.0132 -1.0139 -1.1163 2.4105 2.3573 -0.9900 2.6690 -1.1054 2.6319 2.3885 -1.1538 -1.0111 2.3999 -1.0900 -1.1095 2.6104 2.5428 2.3951 2.5159 -0.9908 -1.0089 0.3376 -1.0141 -1.1133 -1.0815 2.3854 2.6143 2.3920 -1.0812 2.3914 2.6170 2.3902 2.3961 2.5280 2.3759 -1.1635 -1.0110 -1.0116 -1.1743 -0.8974 2.3830 2.4047 2.3993 2.3867 -1.1161 0.3304 -1.1097 -0.9231 -1.0850 -1.1000 -1.1181 -0.9354 -0.8139 -0.9226 -1.1124 -1.1115 -1.0296 -1.1635 -1.0138 0.3381 -0.8258 -1.1682 -0.9423 -1.1727 -1.1368 -1.1597 -1.1006 -1.1093 -1.1557 -0.9374 -1.0878 -1.0837 -1.1133 -1.1189 -1.1418 -1.1088 -1.0333 -1.1102 -1.1182 -1.1088 -1.1060 -1.0339 -1.1756 -1.1110 -1.1645 -1.1646 -1.1511 -1.1623 -1.1106 0.2422 -0.9273 -0.9369 -0.9235 0.2218 0.2494 0.2038 0.2095 0.2826</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="105">3.9546 3.9484 3.9487 3.9510 3.9476 7.8879 3.8414 3.9539 3.9541 3.9463 7.9421 7.9421 3.9546 7.8783 3.9487 7.8717 7.9352 3.9456 3.9547 7.9440 3.9482 3.9446 7.8819 7.9021 7.9232 7.9145 3.9540 3.9551 0.4800 3.9541 3.9449 3.9503 7.9184 7.8995 7.9233 3.9500 7.9147 7.8880 7.9183 7.9325 7.9112 7.9241 3.9418 3.9541 3.9541 3.9209 3.8446 7.9207 7.9386 7.9222 7.9188 3.9525 0.4917 3.9452 3.9630 3.9490 3.9484 3.9463 3.8339 3.8363 3.8514 3.9448 3.9474 3.9500 3.9417 3.9534 0.4780 3.8378 3.9442 3.8415 3.9178 3.9470 3.9489 3.9500 3.9456 3.9459 3.8376 3.9492 3.9490 3.9447 3.9529 3.9473 3.9449 3.9519 3.9446 3.9465 3.9473 3.9539 3.9504 3.9196 3.9479 3.9437 3.9499 3.9484 3.9495 3.9448 0.6330 3.9645 3.9633 3.8519 0.6556 0.6306 0.6672 0.6621 0.5584</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="105">5.0314 5.1330 5.1352 5.0563 5.1405 18.0459 4.9813 5.0336 5.0340 5.1466 18.1318 18.1634 5.0093 18.0682 5.1321 18.0944 18.1463 5.1829 5.0305 18.1298 5.1173 5.1419 18.1111 18.1028 18.1676 18.1104 5.0107 5.0278 0.1823 5.0343 5.1453 5.1056 18.1703 18.0463 18.1684 5.1056 18.1732 18.0528 18.1699 18.1441 18.1042 18.1747 5.1972 5.0312 5.0318 5.2314 5.0286 18.1705 18.1319 18.1646 18.1717 5.1360 0.1779 5.1414 4.9306 5.1109 5.1269 5.1484 5.0745 4.9491 5.0459 5.1446 5.1403 5.0536 5.1974 5.0349 0.1840 4.9597 5.1974 5.0709 5.2334 5.1701 5.1911 5.1259 5.1404 5.1841 5.0711 5.1135 5.1096 5.1456 5.1396 5.1739 5.1409 5.0549 5.1426 5.1484 5.1376 5.1251 5.0575 5.2343 5.1392 5.1959 5.1936 5.1813 5.1918 5.1428 0.1248 4.9335 4.9448 5.0459 0.1226 0.1200 0.1290 0.1284 0.1590</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="105">0.0259 0.0244 0.0243 0.0258 0.0240 12.4404 0.0265 0.0257 0.0257 0.0234 12.5156 12.5372 0.0261 12.3846 0.0246 12.4020 12.5299 0.0253 0.0259 12.5264 0.0245 0.0229 12.3966 12.4524 12.5141 12.4592 0.0260 0.0260 0.0000 0.0257 0.0231 0.0256 12.5259 12.4399 12.5163 0.0256 12.5207 12.4423 12.5217 12.5273 12.4566 12.5253 0.0245 0.0257 0.0257 0.0220 0.0242 12.5258 12.5248 12.5139 12.5228 0.0276 0.0000 0.0231 0.0296 0.0250 0.0246 0.0234 0.0270 0.0285 0.0253 0.0231 0.0239 0.0261 0.0245 0.0255 0.0000 0.0283 0.0267 0.0299 0.0215 0.0196 0.0197 0.0246 0.0232 0.0257 0.0287 0.0252 0.0251 0.0230 0.0264 0.0206 0.0230 0.0266 0.0230 0.0234 0.0239 0.0270 0.0260 0.0217 0.0239 0.0249 0.0211 0.0214 0.0210 0.0231 0.0000 0.0294 0.0289 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="105">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="atomic.charges" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="105">O O O O O Nb O O O O Nb Nb O Nb O Nb Nb O O Nb O O Nb Nb Nb Nb O O H O O O Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O O O O Nb Nb Nb Nb O H O O O O O O O O O O O O O H O O O O O O O O O O O O O O O O O O O O O O O O O O O O O H O O O H H H H H</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="105">-1.212184 -1.314535 -1.315188 -1.134437 -1.320277 3.070319 -0.806234 -1.213932 -1.214316 -1.324968 3.025562 3.010729 -1.198666 3.112888 -1.313840 3.112710 3.005425 -1.365882 -1.211759 3.016048 -1.298243 -1.326567 3.111092 3.078518 3.040868 3.072844 -1.199654 -1.208942 0.044917 -1.214760 -1.328390 -1.287786 3.030962 3.069653 3.040918 -1.288514 3.034266 3.063004 3.034055 3.005174 3.071646 3.031786 -1.381714 -1.211532 -1.212080 -1.500836 -0.853238 3.029198 3.011388 3.041570 3.031024 -1.332590 0.046501 -1.326105 -1.146309 -1.292204 -1.309479 -1.326568 -0.848643 -0.763302 -0.867426 -1.328381 -1.319978 -1.081544 -1.375388 -1.214614 0.045756 -0.770253 -1.368413 -0.851202 -1.504568 -1.266880 -1.308164 -1.307567 -1.324466 -1.366723 -0.848841 -1.294061 -1.291332 -1.329178 -1.342193 -1.263683 -1.325280 -1.089877 -1.327815 -1.324934 -1.316234 -1.330686 -1.087166 -1.503844 -1.318541 -1.374332 -1.306555 -1.261469 -1.315593 -1.326971 0.040088 -1.137981 -1.150383 -0.860809 0.047612 0.063387 0.060624 0.055938 0.030535</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="105">-0.998575 -1.081419 -1.077429 -0.971273 -1.098180 2.311274 -0.883459 -0.999719 -1.001871 -1.095377 2.220684 2.218139 -0.993476 2.147495 -1.087775 2.142561 2.269285 -0.994986 -0.995964 2.225295 -1.062688 -1.100031 2.129872 2.186152 2.332678 2.199354 -0.995341 -0.991800 0.297941 -1.001952 -1.094861 -1.044490 2.325978 2.330663 2.332562 -1.049160 2.328978 2.300378 2.328784 2.269328 2.203980 2.326039 -1.007261 -0.995177 -0.997398 -0.918424 -0.932556 2.327389 2.229977 2.333414 2.330533 -1.001704 0.305679 -1.096859 -0.920145 -1.051166 -1.072533 -1.097548 -1.070175 -0.907860 -0.928566 -1.093092 -1.099392 -0.919468 -0.977016 -1.000708 0.301961 -0.911011 -0.916560 -1.004720 -0.880624 -0.878815 -0.966374 -1.074911 -1.094368 -1.003497 -1.021086 -1.052478 -1.049692 -1.096153 -1.032988 -0.874752 -1.097149 -0.932781 -1.099814 -1.095387 -1.070262 -0.999211 -0.919439 -0.903274 -1.082801 -0.954161 -0.973764 -0.861055 -0.985549 -1.098166 0.336309 -0.893501 -0.919730 -0.919939 0.359218 0.389416 0.355510 0.353529 0.320533</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="105">-0.932507 -1.109901 -1.111052 -1.008074 -1.144594 2.452769 -0.962686 -0.938191 -0.936818 -1.141397 2.320770 2.305144 -0.951224 2.316637 -1.129626 2.337676 2.334796 -1.123069 -0.933809 2.312898 -1.064581 -1.175170 2.325818 2.304849 2.388509 2.297921 -0.961690 -0.930514 0.594512 -0.936648 -1.174025 -1.070922 2.382554 2.433583 2.393271 -1.065910 2.381739 2.516870 2.377947 2.339632 2.301104 2.377511 -1.145421 -0.934165 -0.936676 -0.964339 -0.961713 2.382089 2.304920 2.399882 2.374066 -1.080001 0.382851 -1.170101 -0.968456 -1.057757 -1.105310 -1.147117 -1.025584 -0.855533 -1.063826 -1.173970 -1.147294 -1.013073 -1.098049 -0.939996 0.569778 -0.897604 -1.061319 -0.953115 -0.927538 -1.045134 -1.046136 -1.111391 -1.166556 -1.114615 -0.959056 -1.078169 -1.057388 -1.177250 -1.110799 -1.017852 -1.172352 -0.914203 -1.177125 -1.145265 -1.111309 -1.107681 -1.037493 -0.952464 -1.120575 -1.061096 -1.066627 -1.040363 -1.029827 -1.173351 0.281820 -0.918066 -0.934030 -1.066955 0.309280 0.364876 0.324736 0.363587 0.489097</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.17200958 6.70845319 -0.65445597</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">7.44938263</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-643.35933266 -130.92336494 -244.86188476 -593.45959218 569.48359704 1236.81892484</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-569.7663</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">865.2724</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-290.9876</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-797.0172</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-190.3100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-982.8087</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="sfo.population" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="molecular.orbitals">
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">511</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">79.29 10.59 4.71 1.38 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">S S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-25.716 -6.607 -25.716 11.693 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">2.00 1.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">72 97 62 97 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O H O H O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">512</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">53.41 25.09 7.20 3.78 3.60 1.37</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -6.607 -25.716 -6.607 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.00 2.00 1.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">35 26 99 38 98 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O H O H O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">513</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">53.65 24.99 7.67 3.41 2.95 1.77</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -6.607 -6.607 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 1.00 1.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">26 35 98 99 57 38</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O H H O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-24.029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">514</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">11.22 10.14 9.87 9.28 7.81 5.48 5.14 3.92 3.12 2.10 2.07 1.97 1.88 1.63 1.36 1.27 1.23 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">46 25 39 55 45 61 49 65 68 66 52 63 54 21 67 41 12 42</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.986</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">515</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">11.69 9.00 7.88 6.20 5.57 5.11 4.63 4.15 4.15 4.06 3.51 3.38 2.73 2.16 1.67 1.40</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">66 67 63 65 39 55 54 61 42 12 45 25 49 27 30 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">516</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">11.42 10.19 9.11 8.15 7.57 6.90 5.40 4.51 3.33 3.32 3.27 2.42 2.17 1.65 1.36 1.17 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">42 67 45 68 44 27 65 54 22 46 55 14 6 12 51 63 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.846</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">517</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">24.25 13.81 10.51 6.88 6.80 5.81 2.75 2.46 2.42 2.40 2.15 1.94 1.30 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">55 68 46 67 25 54 39 42 27 12 49 63 45 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">518</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">18.50 16.80 7.52 6.65 6.65 5.75 4.96 4.95 3.07 2.29 1.98 1.47 1.40 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">66 45 67 46 61 44 63 68 27 22 65 49 39 51</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">519</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">15.14 13.22 8.42 7.90 7.41 6.32 5.76 4.27 2.33 2.24 2.21 2.02 1.13 1.12 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">54 61 27 55 67 45 66 46 49 22 12 44 31 2 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.646</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">520</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">47.36 18.54 5.73 4.94 3.27 2.44 1.34 1.33 1.24 1.23 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S D:z2 S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">61 49 45 21 65 54 25 60 94 47 5 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.628</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">521</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">43.56 12.39 7.28 4.77 4.29 2.32 2.19 2.17 1.92 1.17 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">54 12 67 42 20 63 66 68 44 39 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.610</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">522</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">41.93 16.20 9.59 5.32 3.32 1.88 1.87 1.82 1.63 1.48 1.21 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">27 68 39 55 44 2 42 61 49 14 11 52</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">523</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">29.84 16.85 10.79 9.95 6.03 3.27 2.48 2.02 1.76 1.50 1.37 1.13 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">S S S S S S D:xy S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">49 46 65 25 45 21 91 60 54 66 30 41 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">524</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">29.85 17.73 12.43 4.76 4.30 3.86 3.70 2.88 2.43 1.88 1.63 1.42 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">S S S S S S S S S S S D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">12 66 42 20 27 68 63 3 67 14 39 83 34</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.500</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">525</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">25.14 12.05 10.31 9.39 6.41 4.55 3.72 2.81 2.65 2.24 1.39 1.34 1.23 1.18 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">22 68 27 51 39 64 12 58 52 67 65 63 61 46 49 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.442</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">526</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">14.10 6.51 6.41 4.95 4.52 3.75 3.64 3.36 3.24 2.96 2.75 2.69 2.64 2.60 2.58 2.52 2.44 2.24 2.19 2.09 1.66 1.49 1.33 1.18 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">22 30 65 25 12 51 42 52 49 55 69 61 45 46 66 14 56 32 63 54 64 44 59 36 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">527</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">11.26 8.06 5.94 5.83 5.43 5.09 4.92 4.24 4.23 3.20 3.03 2.26 2.14 2.06 2.03 1.82 1.74 1.73 1.66 1.59 1.49 1.37 1.28 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">46 63 68 52 42 55 56 67 14 12 36 59 49 61 9 48 15 53 47 45 25 69 65 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.369</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">528</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">9.93 9.02 8.62 6.04 5.56 4.75 4.63 3.95 3.83 3.55 3.43 2.72 2.66 2.65 2.55 2.08 2.07 1.64 1.47 1.22 1.17 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">22 66 44 30 67 45 39 25 15 14 69 19 52 68 65 32 9 55 27 2 53 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">529</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">12.33 10.04 8.80 8.56 4.61 3.31 3.30 3.23 3.03 3.02 2.81 2.77 2.67 2.52 2.35 1.89 1.40 1.29 1.24 1.17 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">55 52 25 39 48 68 36 67 66 21 5 49 46 14 53 28 15 65 44 12 37 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.271</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">530</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.47 6.73 6.55 6.52 5.98 5.46 4.58 4.08 3.99 3.58 3.22 2.79 2.66 2.41 2.03 1.89 1.82 1.51 1.50 1.49 1.45 1.44 1.39 1.18 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">63 45 30 44 65 21 42 36 25 67 48 19 22 5 58 11 68 52 12 14 27 47 28 49 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">531</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">11.45 7.21 5.26 4.54 4.41 4.08 3.89 3.77 3.77 3.63 3.44 3.15 3.10 3.03 2.93 2.79 2.61 2.31 2.31 2.08 1.78 1.60 1.57 1.33 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">21 67 44 42 48 20 5 53 19 28 36 11 58 22 14 68 25 49 37 66 12 27 55 51 31 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.216</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">532</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">16.03 14.62 10.25 9.44 6.39 4.85 4.74 3.55 3.37 2.59 2.22 2.20 2.04 1.34 1.09 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">21 25 46 20 45 28 30 37 12 53 60 5 52 57 36 49</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.191</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">533</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">24.28 23.84 7.99 4.98 3.20 3.14 3.07 2.57 2.52 2.50 1.72 1.53 1.30 1.21</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">63 20 66 30 37 67 3 14 38 53 28 12 45 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.177</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">534</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">14.10 11.68 9.93 9.29 7.46 6.84 4.91 4.32 2.77 2.76 2.47 2.16 1.95 1.71 1.48 1.18 1.06 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">44 47 51 19 11 52 36 48 39 21 14 2 59 49 58 68 64 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.164</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">535</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">15.85 10.48 10.05 7.33 7.04 5.35 5.30 4.43 3.20 2.78 2.53 2.47 2.34 2.32 2.09 1.97 1.96 1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">47 36 44 51 48 59 19 11 68 55 39 52 21 60 14 64 49 2 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.132</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">536</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">22.18 13.87 9.54 7.61 6.24 4.60 4.16 3.82 3.76 3.10 2.35 1.73 1.54 1.32 1.15 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">31 53 28 30 32 65 60 12 20 3 56 45 48 21 54 39 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.117</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">537</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">13.22 10.28 6.87 5.90 5.67 4.36 3.71 3.62 3.53 3.42 3.10 2.69 2.30 2.28 2.22 2.06 1.99 1.66 1.45 1.29 1.24 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">60 56 3 48 39 28 25 5 32 69 53 51 21 55 59 46 2 15 31 42 11 64 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">538</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">19.90 9.37 8.95 7.30 6.83 6.41 6.01 4.79 2.29 2.22 2.12 2.02 1.45 1.24 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">2 58 14 51 9 19 22 42 60 11 56 67 27 39 48</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.090</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">539</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">16.12 10.25 6.67 6.12 4.43 4.09 4.06 3.44 3.19 2.61 2.60 2.16 1.89 1.86 1.78 1.73 1.72 1.70 1.59 1.57 1.45 1.38 1.25 1.16 1.09 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">3 69 65 63 28 20 45 58 31 9 66 46 15 37 64 19 44 56 39 60 2 32 25 5 22 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.079</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">540</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">18.26 16.36 9.83 6.63 6.44 4.69 4.48 3.51 2.27 2.20 2.07 1.96 1.85 1.43 1.22 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">64 15 58 42 44 9 11 67 69 3 68 66 63 65 51 22 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-23.022</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">541</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">17.04 15.76 15.39 10.92 7.94 5.53 5.36 4.08 2.11 1.74 1.40 1.39</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">52 5 21 36 59 60 39 25 46 61 55 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">542</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">16.23 15.37 12.10 11.22 7.98 5.27 4.39 3.20 2.32 2.31 1.89 1.56 1.30 1.14 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">37 30 20 53 65 32 3 63 45 69 51 54 14 64 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">543</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">20.22 16.70 12.95 8.06 6.83 6.49 3.09 2.59 2.54 1.95 1.16 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">51 11 14 19 64 9 22 44 42 27 37 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">544</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">23.12 18.61 16.17 9.94 6.21 6.11 5.37 2.11 1.94 1.30 1.24 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S S S D:z2 S D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -25.716 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">47 56 5 39 60 48 59 55 49 95 52 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O O O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.924</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">545</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">13.71 10.33 9.09 7.84 7.34 6.25 5.41 5.12 5.07 4.24 4.22 4.13 2.88 2.81 2.79</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">59 52 69 47 60 5 32 21 31 37 56 3 48 65 28</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.923</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">546</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">15.19 9.18 8.72 7.91 7.03 6.82 6.46 5.19 4.82 4.53 3.72 3.45 2.59 2.55 1.58 1.56 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">69 59 32 31 52 3 37 47 65 28 60 5 56 21 48 12 45</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.918</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">547</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">20.26 18.73 12.99 9.98 9.19 8.11 4.59 4.31 1.97 1.71 1.66</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S S S S S D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">15 2 11 42 58 64 9 22 14 67 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">548</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">24.29 18.76 17.74 15.87 5.90 5.40 1.98 1.37 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">31 30 37 32 20 3 69 28 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">549</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">23.17 19.86 13.31 12.16 9.88 6.63 3.71 3.41 1.39</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S S S S S D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">9 14 2 64 11 51 15 58 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.750</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">550</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">90.88 3.59 2.99 -1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">2 2 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S D:z2 P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-25.716 -2.893 -35.791 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 0.80 2.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">70 85 85 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.724</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">551</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">90.19 1.76 1.71 1.46 1.22 1.11 -1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 3 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S D:yz D:xz P:z S D:xy S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -2.893 -2.893 -35.791 -25.716 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 0.80 0.80 2.00 2.00 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">71 73 73 73 38 73 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O Nb Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">552</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">31.72 24.89 9.35 8.36 7.88 3.66 3.22 2.38</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">48 60 36 21 5 57 49 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">553</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">88.81 2.41 2.35 1.84 1.79 -1.26</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 3 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S D:yz P:z S D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -2.893 -35.791 -25.716 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 0.80 2.00 2.00 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">29 88 88 62 88 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.658</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">554</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">40.80 25.41 10.36 4.39 3.73 3.63 2.63</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">28 3 20 38 12 37 53</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">555</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">35.48 18.65 14.27 10.28 9.17 2.28 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">36 5 47 48 60 21 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">556</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">33.61 15.97 15.37 7.03 5.91 3.93 3.02 1.84 1.65</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">19 2 11 58 62 64 51 27 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">557</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">40.18 23.23 16.51 4.40 3.52 1.59 1.39</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">53 37 31 28 3 54 38</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">558</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">32.89 22.83 10.67 9.71 6.62 4.52 3.40 1.88</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">58 64 19 51 2 22 11 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">559</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">36.52 35.82 11.16 7.41 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">2 2 2 2 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">S S S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -35.791</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">56 59 52 39 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">560</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">34.98 30.06 13.47 8.26 2.22 1.78</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">15 9 14 42 62 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.556</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">561</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="4">36.59 35.15 11.19 7.94</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="4">2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="4">S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="4"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="4">2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="4">32 69 30 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="4">O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">562</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="12">69.97 3.96 3.80 3.08 2.22 2.19 1.88 1.85 1.72 1.54 -1.26 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="12">2 2 2 2 2 2 2 2 3 2 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="12">S S S S S S S D:xz P:x S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="12"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -35.791 -25.716 -0.671 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="12">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="12">62 64 72 58 2 4 44 74 74 19 74 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="12">O O O O O O O Nb Nb O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.518</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">563</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">73.28 4.55 3.15 2.31 2.17 2.10 1.84 -1.57 1.52 1.36 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">2 2 2 2 2 2 3 4 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">S S S S S S P:y P:y S D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -35.791 -0.671 -25.716 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 2.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">38 35 63 31 53 3 79 79 28 79 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O O O O O Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">564</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="9">78.50 3.66 2.31 2.27 1.99 1.81 1.70 -1.44 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="9">2 2 2 2 3 2 2 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="9">S S S D:xy P:y S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="9"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -2.893 -35.791 -25.716 -25.716 -0.671 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="9">2.00 2.00 2.00 0.80 2.00 2.00 2.00 0.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="9">57 26 25 94 94 47 60 94 36</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="9">O O O Nb Nb O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">565</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">72.44 5.13 3.73 3.61 2.08 1.27 1.27 1.26 1.23 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">2 2 2 2 2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">S S S S D:xz S S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -2.893 -25.716 -25.716 -25.716 -35.791 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">4 24 7 8 75 9 6 44 75 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O O O Nb O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.314</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">566</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">80.72 5.40 4.41 2.95 1.73 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S D:xy P:y D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -2.893 -35.791 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 0.80 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">17 23 1 93 93 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.290</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">567</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">57.99 33.28 2.19 1.84 1.32 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S D:xy D:z2 P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -2.893 -2.893 -35.791 -35.791</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 0.80 0.80 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">1 23 95 96 95 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">568</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">81.74 4.89 3.91 2.11 1.80 1.56</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S P:y D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -35.791 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 2.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">13 18 40 84 84 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">569</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">55.63 33.21 2.29 1.81 1.19 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S D:xz P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -2.893 -35.791 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 0.80 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">24 7 8 92 92 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">570</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">56.67 28.15 6.62 1.71 1.59 1.42</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S D:x2-y2 P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -2.893 -35.791 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 0.80 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">8 7 24 82 82 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.264</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">571</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">45.03 24.64 12.23 6.51 2.18 1.56 1.52</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S D:z2 P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -2.893 -35.791 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 0.80 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">23 1 10 17 96 96 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.260</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">572</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="5">64.18 26.47 1.82 1.36 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="5">2 2 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="5">S S P:x D:x2-y2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="5"
                               units="nonsi:electronvolt">-25.716 -25.716 -35.791 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="5">2.00 2.00 2.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="5">18 40 86 86 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="5">O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.230</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">573</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">53.06 18.27 11.87 5.29 1.67 1.51 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S S S P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -35.791 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 2.00 2.00 2.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">40 18 16 13 63 89 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.206</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">574</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="6">27.63 24.28 22.14 9.76 6.79 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="6">2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="6">S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="6"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -25.716 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="6">2.00 2.00 2.00 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="6">8 7 24 4 44 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="6">O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.176</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">575</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="7">76.57 5.34 4.01 3.57 3.12 2.64 2.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="7">2 2 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="7">S S S D:z2 S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="7"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -2.893 -25.716 -35.791 -25.716</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="7">2.00 2.00 2.00 0.80 2.00 2.00 2.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="7">10 23 25 90 1 90 17</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="7">O O O Nb O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-22.136</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">576</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="8">76.89 5.67 4.25 2.82 2.06 1.90 1.79 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="8">2 2 2 2 3 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="8">S S S S P:z S D:z2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="8"
                               units="nonsi:electronvolt">-25.716 -25.716 -25.716 -25.716 -35.791 -25.716 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="8">2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="8">16 40 63 18 78 13 78 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="8">O O O O Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.847</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">577</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="11">35.57 16.28 11.33 4.76 4.05 3.92 2.67 1.96 1.89 1.80 1.22</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="11">1 1 1 1 2 1 2 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="11">P:x P:z S P:y S P:z S D:xy D:xy P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="11"
                               units="nonsi:electronvolt">-9.150 -9.150 -6.607 -9.150 -25.716 -9.150 3.434 -2.893 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="11">1.33 1.33 1.00 1.33 2.00 1.33 0.00 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="11">33 33 102 33 33 26 102 76 85 26 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="11">O O H O O O H Nb Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">578</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="10">36.87 20.42 12.08 4.74 2.61 1.89 1.81 1.62 1.52 1.44</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="10">1 1 1 2 2 2 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="10">P:y P:z S S S D:x2-y2 P:x D:x2-y2 D:xz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="10"
                               units="nonsi:electronvolt">-9.150 -9.150 -6.607 -25.716 3.434 -2.893 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="10">1.33 1.33 1.00 2.00 0.00 0.80 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="10">50 50 101 50 101 73 43 80 80 45</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="10">O O H O H Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.609</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">579</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">36.38 10.54 10.33 8.24 4.56 3.15 2.75 2.28 2.13 1.97 1.52 1.26 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 2 2 1 2 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x S P:y P:z S S P:x D:xy P:y P:y D:xy P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-9.150 -6.607 -9.150 -9.150 -25.716 3.434 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.00 1.33 1.33 2.00 0.00 1.33 0.80 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">43 100 43 43 43 100 67 88 50 66 77 50 12</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O H O O O H O Nb O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.278</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">580</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">31.70 10.41 6.24 5.02 4.73 4.40 4.05 3.45 2.11 1.92 1.81 1.61 1.31</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">1 1 1 1 1 2 1 2 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">P:x P:y P:x P:x S S P:y D:z2 S P:y P:y D:xz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -6.607 3.434 -9.150 -2.893 -25.716 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">1.33 1.33 1.33 1.33 1.00 0.00 1.33 0.80 2.00 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">35 35 38 72 99 99 38 73 35 34 72 73 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">O O O O H H O Nb O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.269</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">581</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">32.15 11.49 8.41 5.77 4.98 4.67 2.36 2.13 1.88 1.83 1.82 1.50 1.33 1.12 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">1 1 1 1 1 2 2 2 1 1 2 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">P:x P:y P:x P:x S S S D:yz P:y P:z D:z2 P:z P:z P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -6.607 3.434 -25.716 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">1.33 1.33 1.33 1.33 1.00 0.00 2.00 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">72 72 62 35 97 97 72 88 35 62 88 6 72 38 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">O O O O H H O Nb O O Nb O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">582</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">26.46 15.18 5.31 5.08 4.29 3.79 3.65 2.40 2.20 2.03 1.91 1.49 1.46 1.33 1.15 1.14 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:z P:y P:y S S P:y P:z S P:y D:xy P:z P:x P:x D:x2-y2 P:z P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -6.607 3.434 -9.150 -9.150 -25.716 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.00 0.00 1.33 1.33 2.00 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">26 26 33 98 98 57 57 26 41 85 33 26 33 85 41 57 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O H H O O O O Nb O O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.173</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">583</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">41.51 8.90 5.88 4.50 3.63 3.44 2.57 2.30 2.03 1.91 1.44 1.27 1.13 1.12 1.11 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 2 2 2 1 1 1 2 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:z S P:x D:xz S S P:y P:x P:x D:yz P:y P:x D:xy P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-9.150 -6.607 -9.150 -2.893 3.434 -25.716 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.33 1.00 1.33 0.80 0.00 2.00 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">6 105 6 76 105 6 6 4 72 76 4 22 76 22 42 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O H O Nb H O O O O Nb O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">584</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">24.75 13.43 9.77 8.41 4.57 3.77 3.19 3.18 2.29 2.25 2.22 1.97 1.65 1.28 1.18 1.10 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:z P:y S P:x P:x S S D:z2 D:xz S P:z D:z2 D:yz S P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -6.607 -9.150 -9.150 -6.607 -25.716 -2.893 -2.893 3.434 -9.150 -2.893 -2.893 -25.716 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.33 1.33 1.33 1.00 1.33 1.33 1.00 2.00 0.80 0.80 0.00 1.33 0.80 0.80 2.00 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">41 41 34 104 34 41 103 41 80 80 104 26 77 80 34 39 26 34</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O H O O H O Nb Nb H O Nb Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-11.073</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">585</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">26.43 12.37 8.90 8.23 4.83 4.33 3.18 2.92 2.78 2.74 2.41 1.39 1.15 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 2 2 1 1 1 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:y P:x P:y S P:z D:z2 S S P:x P:z S P:x S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -6.607 -9.150 -2.893 -25.716 -6.607 -9.150 -9.150 3.434 -9.150 -25.716 3.434</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.00 1.33 0.80 2.00 1.00 1.33 1.33 0.00 1.33 2.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">34 34 41 103 41 77 34 104 35 34 103 41 41 104</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O H O Nb O H O O H O O H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.298</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">586</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">21.86 11.75 10.30 5.20 5.04 3.63 3.44 -3.37 2.83 2.17 2.13 1.63 1.31 1.29 1.24 1.09 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 2 2 5 2 1 1 3 2 1 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:y P:y P:x P:x P:y D:xy D:yz S D:xy P:z P:z D:xy D:yz P:x D:yz D:z2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -3.937 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 3.340 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.00 0.80 1.33 1.33 0.00 0.80 1.33 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">45 46 46 25 65 91 73 73 77 46 45 91 77 45 73 91 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">587</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">13.61 11.57 11.20 5.64 3.02 -2.79 2.63 2.63 2.49 2.31 2.28 2.25 2.17 1.78 1.76 1.54 1.50 1.48 1.48 1.15 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 2 5 2 1 1 1 3 1 2 1 1 2 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:x P:y P:y D:xy S D:x2-y2 P:y P:x P:x D:xy P:y D:yz P:z P:y D:z2 P:x P:x D:xy D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -3.937 -2.893 -9.150 -9.150 -9.150 3.340 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 0.80 1.00 0.80 1.33 1.33 1.33 0.00 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">55 55 68 39 80 85 80 44 66 39 80 61 81 55 33 85 67 68 85 80 67</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O Nb Nb Nb O O O Nb O Nb O O Nb O O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-10.142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">588</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">20.72 13.31 3.91 3.69 3.14 -3.02 2.75 2.31 2.00 1.87 1.63 1.54 1.47 1.46 1.42 1.40 1.35 1.24 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 5 1 1 2 2 2 1 1 2 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:x P:x P:z P:x S P:y P:y D:x2-y2 D:x2-y2 D:xz P:x P:y D:xz D:xy P:z D:xz P:x D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -3.937 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">66 67 63 67 42 88 67 63 76 83 76 27 68 83 83 42 88 55 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O Nb O O Nb Nb Nb O O Nb Nb O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.890</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">589</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">16.69 7.45 3.88 3.80 2.87 2.79 2.65 2.45 2.37 1.96 1.85 1.77 1.75 1.55 1.47 1.47 1.39 1.23 1.22 1.21 1.18 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:y D:x2-y2 P:y D:yz P:y P:y P:x P:y D:xy D:xy P:x P:z P:y P:y P:y P:x P:y D:yz P:z P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">68 44 81 61 81 39 55 68 33 85 80 50 44 25 14 49 33 22 85 68 49 39 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O Nb O Nb O O O O Nb Nb O O O O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">590</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.60 4.33 4.29 4.13 3.97 3.51 3.15 2.82 2.18 2.14 2.03 1.88 1.87 1.84 1.72 1.67 1.51 1.33 1.24 1.22 1.20 1.19 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:x P:x P:y P:y P:x P:x P:x D:xy P:x D:z2 D:x2-y2 P:x D:xy D:z2 P:x P:y P:y P:x P:x P:z D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">43 25 66 46 65 46 54 50 77 45 83 77 63 91 91 43 12 45 52 30 25 88 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O Nb O Nb Nb O Nb Nb O O O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.823</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">591</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">7.62 5.74 5.52 4.04 3.90 3.13 1.95 1.65 1.60 1.54 1.51 1.50 1.46 1.41 1.39 1.39 1.37 1.36 1.28 1.27 1.27 1.20 1.19 1.18 1.16 1.07 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 2 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:z P:z P:z P:z D:yz D:xz D:x2-y2 P:y P:y D:z2 D:z2 P:y P:x P:x P:x P:z P:x P:y P:x P:x P:x P:y P:z D:z2 P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">50 61 49 25 39 80 91 76 61 46 94 80 63 25 27 47 67 46 21 66 42 52 25 42 90 50 44</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O Nb Nb Nb O O Nb Nb O O O O O O O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">592</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.63 4.39 3.89 3.80 3.21 2.83 2.79 2.66 2.64 2.42 2.09 2.00 1.80 1.50 1.36 1.31 1.27 1.27 1.27 1.22 1.22 1.15 1.13 1.08 1.04 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:z P:z P:z P:z P:z P:y P:x P:x D:x2-y2 P:x D:x2-y2 D:yz P:x P:x P:z P:y D:xz D:z2 P:y P:x P:y P:x P:x P:y D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">66 25 49 61 39 67 63 27 42 76 52 83 80 44 20 22 68 91 90 61 22 43 47 63 33 91 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O Nb O Nb Nb O O O O Nb Nb O O O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">593</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">8.32 7.26 6.59 6.30 5.92 5.40 5.04 4.31 3.62 3.05 2.72 2.34 2.11 1.88 1.66 1.46 1.33 1.26 1.23 1.18 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:x P:z P:z P:z D:xz P:y D:yz P:y D:z2 D:z2 P:x P:z P:y D:xy P:y P:y P:z P:y P:x D:yz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">12 54 65 63 54 77 43 83 31 79 78 30 34 30 77 65 12 32 63 43 77 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O Nb O Nb O Nb Nb O O O Nb O O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.692</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">594</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">8.72 6.02 4.12 3.82 2.67 2.66 2.56 2.31 2.24 2.19 2.15 2.05 1.87 1.79 1.60 1.54 1.42 1.34 1.16 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:y P:x P:x D:xy P:y P:y P:y P:x D:xy P:z D:yz P:y P:x D:z2 P:z P:z P:y P:x D:z2 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">27 33 44 63 81 42 67 54 33 76 33 76 22 22 76 22 12 68 12 75 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O Nb O O O O Nb O Nb O O Nb O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">595</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">9.08 7.93 7.64 4.17 3.88 3.04 2.90 1.99 1.96 1.96 1.61 1.55 1.25 1.17 1.13 1.09 1.06 1.05 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:y P:x P:y P:x D:xy P:y D:x2-y2 P:x P:z P:y P:z P:y D:yz D:xz D:x2-y2 D:x2-y2 D:xz P:x D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">61 25 50 49 39 80 54 91 45 25 63 61 50 90 94 80 83 91 55 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O Nb O Nb O O O O O Nb Nb Nb Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.620</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">596</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.20 3.99 3.23 2.90 2.89 2.43 2.26 2.14 2.12 1.92 1.80 1.80 1.74 1.70 1.59 1.50 1.49 1.44 1.40 1.34 1.26 1.11 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:y P:y P:y P:y P:x P:y P:y P:x P:y D:x2-y2 D:x2-y2 P:z P:z D:x2-y2 P:z P:z P:x P:x D:x2-y2 P:x P:x P:x D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">25 22 43 49 27 43 63 33 54 54 77 91 33 27 76 64 44 55 21 83 33 61 65 74 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O Nb Nb O O Nb O O O O Nb O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.575</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">597</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.94 4.88 3.95 3.91 3.35 2.94 2.88 2.19 2.17 2.13 2.02 1.94 1.89 1.89 1.84 1.73 1.70 1.26 1.21 1.07 1.07 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:z P:x P:y P:x P:y D:xz P:x P:y P:y P:x P:z P:z P:y P:x P:z P:x P:z D:z2 P:x D:z2 D:xy P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">44 6 27 33 42 14 81 67 44 27 33 27 22 22 50 42 63 51 75 2 76 81 19 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O Nb O O O O O O O O O O O Nb O Nb Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">598</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">5.55 5.54 3.68 2.57 2.24 2.24 2.23 2.11 2.05 1.93 1.85 1.83 1.65 1.55 1.51 1.38 1.34 1.25 1.21 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:z P:y P:x P:z P:y P:x P:x P:z P:x P:x P:y P:y P:z D:xz P:x P:x D:x2-y2 D:z2 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">50 25 25 61 47 14 54 52 44 43 55 43 49 54 91 44 21 91 93 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O Nb O O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.551</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">599</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.77 4.98 4.46 3.64 3.00 2.69 2.36 2.15 1.89 1.83 1.64 1.49 1.46 1.44 1.38 1.29 1.24 1.15 1.12 1.12 1.11 1.07 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:y P:x P:z P:z P:y P:z P:y P:y P:y P:z P:y P:x P:z P:y P:z D:yz P:x P:y P:y P:z D:xz D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">44 61 49 61 25 21 52 55 14 5 47 39 48 46 60 68 91 39 22 63 36 80 95 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O Nb O O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.530</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">600</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">9.40 6.20 4.21 3.56 3.50 2.23 2.17 2.07 2.06 2.01 1.71 1.68 1.64 1.63 1.29 1.21 1.07 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:z P:z P:x D:xz P:z P:z P:x P:y P:z P:y P:z P:z D:xz P:y P:x D:xz D:z2 D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">63 54 12 83 66 31 65 37 44 20 30 53 77 14 63 89 77 84 51</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O Nb O O O O O O O O Nb O O Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.520</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">601</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.34 4.24 3.51 3.22 2.82 2.61 2.60 1.78 1.71 1.69 1.54 1.48 1.44 1.40 1.38 1.31 1.27 1.24 1.24 1.16 1.15 1.13 1.12 1.09 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:x P:x P:y P:y P:z P:x P:z D:z2 P:y P:y P:x D:z2 P:x P:x P:z P:x P:z P:z P:y P:x P:y P:x D:xy P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">60 48 49 21 45 36 20 47 93 43 12 63 94 32 65 69 50 30 50 28 61 5 28 93 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O Nb O O O Nb O O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.502</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">602</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.10 2.79 2.45 2.34 2.31 2.03 1.93 1.87 1.84 1.79 1.72 1.67 1.62 1.61 1.58 1.53 1.50 1.32 1.29 1.16 1.13 1.12 1.11 1.08 1.04 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:z P:z P:y P:x P:z P:y P:z P:z P:z D:xy P:x P:x D:z2 D:z2 P:x P:y P:z P:y P:x P:y P:z P:y P:x P:z P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">20 53 56 28 48 52 37 27 19 54 96 11 2 84 95 3 21 63 12 28 47 59 60 56 5 31 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O Nb O O Nb Nb O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.496</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">603</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">2.76 2.66 2.58 2.49 2.41 2.24 2.00 1.99 1.91 1.84 1.73 1.72 1.60 1.52 1.52 1.48 1.40 1.38 1.36 1.33 1.31 1.30 1.27 1.19 1.17 1.13 1.06 1.05 1.05 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 2 1 1 2 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:y P:x P:z P:y P:x D:xz P:x P:z P:x P:z P:z P:z P:x P:z P:z D:x2-y2 D:xy P:z P:x D:yz D:xz P:z P:y D:yz P:y P:z D:xy P:z P:x P:y D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">58 11 19 9 51 82 2 15 65 42 36 5 58 64 51 92 96 14 48 87 81 63 61 92 47 56 81 27 15 14 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O Nb O O O O O O O O O Nb Nb O O Nb Nb O O Nb O O Nb O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.481</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">604</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">3.60 3.58 3.11 2.80 2.69 2.53 2.42 2.01 1.98 1.78 1.75 1.49 1.40 1.27 1.23 1.22 1.21 1.18 1.17 1.13 1.06 1.05 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:y P:z P:x P:y P:x P:x P:x D:yz P:z P:y P:x P:y P:y P:y P:y D:z2 P:x P:z P:z P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">28 27 31 53 2 22 12 11 3 76 19 27 22 20 54 39 44 79 51 3 20 63 67 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O Nb O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.462</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">605</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">8.52 2.43 2.34 2.22 2.00 1.96 1.84 1.75 1.72 1.55 1.51 1.39 1.32 1.28 1.19 1.18 1.15 1.15 1.14 1.13 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:y P:x P:x P:x D:x2-y2 P:y P:x D:yz D:x2-y2 P:x P:z P:z P:x P:x P:y P:y P:y P:x D:xz P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">44 44 50 14 65 87 39 2 81 92 55 11 15 25 11 42 61 52 58 75 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O Nb O O Nb Nb O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.449</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">606</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">2.85 2.84 2.76 2.55 2.51 2.24 2.08 2.04 2.00 1.95 1.89 1.77 1.62 1.44 1.37 1.36 1.33 1.30 1.11 1.11 1.10 1.08 1.08 1.08 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:x P:y P:y P:y P:x P:x P:y P:z P:x P:y P:y P:z P:x P:z P:z D:xy D:x2-y2 P:x P:y D:yz P:z P:x D:yz P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">44 22 58 31 63 42 51 22 63 54 45 64 53 67 64 54 89 82 30 9 76 37 49 78 42 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O Nb Nb O O Nb O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.429</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">607</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.93 3.93 2.90 2.74 2.44 2.31 2.28 2.08 2.01 2.00 1.92 1.61 1.55 1.51 1.48 1.42 1.31 1.31 1.29 1.24 1.15 1.14 1.12 1.10 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:y P:x P:z P:x P:x D:xy P:y P:z P:z P:y P:x P:x D:xz D:xy D:xy P:y P:y P:z P:y P:z P:z D:xy P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">49 60 25 39 48 59 95 36 49 61 63 56 60 80 90 94 5 47 52 43 44 5 96 55 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O Nb O O O O O O Nb Nb Nb O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.404</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">608</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.82 6.01 5.33 4.16 3.66 3.59 3.02 2.82 2.45 2.37 2.00 1.78 1.77 1.68 1.64 1.44 1.35 1.22 1.18 1.14 1.11 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:x P:z P:y P:z P:z P:x P:x D:xz P:y D:xz P:z P:y D:z2 P:x P:y P:z D:z2 P:z D:yz D:xy P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">42 2 27 9 14 19 11 44 87 19 74 15 64 76 33 42 67 92 6 87 81 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O Nb O Nb O O Nb O O O Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">609</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">7.07 4.57 4.24 3.70 3.23 2.65 2.62 2.42 2.20 2.02 1.97 1.96 1.77 1.76 1.63 1.63 1.45 1.43 1.39 1.33 1.32 1.17 1.14 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:x P:y P:z P:y P:z P:y P:x D:x2-y2 P:y P:y D:yz P:z P:z P:x P:z P:z P:x P:y D:x2-y2 P:x D:x2-y2 P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">3 32 12 65 28 12 43 12 86 63 37 77 30 54 63 20 53 69 69 78 28 79 18 20 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O Nb O O Nb O O O O O O O Nb O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.312</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">610</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">7.95 7.34 5.48 5.17 3.76 3.45 2.75 2.74 2.73 2.47 2.34 2.30 2.23 2.14 2.13 1.98 1.87 1.73 1.69 1.57 1.48 1.27 1.25 1.23 1.15 1.11 1.05 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:y P:y P:y D:yz P:z D:x2-y2 P:y P:z P:x P:z P:z P:x P:z P:y P:y D:x2-y2 D:z2 D:z2 D:yz D:yz P:x P:x D:z2 P:x P:z P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">49 52 56 21 91 5 96 47 59 25 21 56 59 25 49 36 94 90 95 95 93 41 48 80 47 60 41 10 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O Nb O Nb O O O O O O O O O Nb Nb Nb Nb Nb O O Nb O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">611</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.35 4.71 4.16 4.16 3.68 3.52 2.93 2.87 2.61 2.54 2.51 2.41 2.41 2.41 2.36 2.28 2.23 2.14 2.02 1.90 1.84 1.59 1.58 1.26 1.20 1.14 1.11 1.11 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 2 1 2 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:x P:z P:x P:z P:x P:x P:z P:y P:y P:x P:y P:x D:xy P:y P:z P:z D:z2 P:x D:xy D:xz D:xz P:z P:y D:yz P:y D:yz D:xy P:z D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">30 12 31 69 20 69 37 12 3 12 20 53 79 30 63 32 83 32 89 84 86 53 34 83 37 78 84 16 86 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O O O O O Nb O O O Nb O Nb Nb Nb O O Nb O Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">612</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.21 4.91 4.83 4.70 4.31 4.16 2.95 2.53 2.46 2.30 2.02 1.84 1.83 1.83 1.57 1.51 1.44 1.39 1.38 1.37 1.30 1.29 1.22 1.13 1.11 1.11 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:x P:x P:x P:z P:y P:z P:x D:z2 P:y D:xy D:xy D:yz P:y P:z P:z P:z P:x P:z P:y P:y D:yz P:x D:xz D:xz P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">22 14 64 51 22 2 15 67 81 19 87 74 74 22 19 11 14 15 67 27 63 92 63 82 74 6 2 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O Nb O Nb Nb Nb O O O O O O O O Nb O Nb Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">613</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.33 2.56 1.97 1.89 1.87 1.80 1.62 1.60 1.59 1.49 1.45 1.43 1.42 1.38 1.36 1.27 1.26 1.25 1.22 1.20 1.17 1.16 1.14 1.13 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:y P:y P:x P:y D:x2-y2 P:x P:x P:x D:xy P:y P:x P:z P:z P:y P:x P:y P:y P:x P:z P:x P:z P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">60 49 3 64 68 94 44 25 30 79 44 66 64 55 52 12 46 14 57 21 48 20 39 47 67</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O Nb O O O Nb O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.092</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">614</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.32 2.81 2.56 2.45 2.11 2.06 2.03 2.02 1.63 1.55 1.54 1.53 1.39 1.39 1.37 1.36 1.26 1.15 1.12 1.11 1.10 1.08 1.07 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:x P:x P:x P:y P:x P:y D:xy P:y P:y P:y P:x D:xy P:y P:z P:y P:x P:z P:y P:z P:z P:y P:x D:x2-y2 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">9 66 30 42 3 68 60 75 68 39 11 55 79 69 14 44 48 51 67 59 44 51 54 89 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O Nb O O O O Nb O O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">615</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.46 3.08 2.94 2.81 2.80 2.59 1.86 1.81 1.77 1.71 1.68 1.61 1.49 1.42 1.40 1.39 1.30 1.28 1.27 1.27 1.27 1.24 1.22 1.22 1.19 1.18 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:y P:z P:x P:z P:y P:y P:x P:x P:z P:y P:x D:x2-y2 P:x P:y P:z P:x P:y D:xz P:x P:z D:xy P:z D:xy P:y D:yz D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">61 59 60 50 48 47 5 45 52 5 46 56 90 37 32 59 25 21 93 5 46 73 56 96 56 95 95 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O Nb O O O O O Nb O O Nb O Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">616</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.32 2.14 2.05 2.04 1.99 1.90 1.84 1.73 1.69 1.51 1.49 1.49 1.46 1.43 1.37 1.33 1.31 1.30 1.29 1.23 1.23 1.08 1.05 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:x P:x P:z P:x P:z P:x P:x P:y P:x P:y P:x P:y P:y P:x P:y P:y P:x P:x P:z P:x P:y D:yz P:z D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">50 64 3 32 65 60 67 48 61 25 36 49 47 59 37 14 58 22 63 64 28 21 94 20 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">617</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.98 2.92 2.76 2.64 2.50 2.40 2.26 2.21 2.14 1.91 1.58 1.58 1.47 1.38 1.38 1.25 1.15 1.14 1.12 1.11 1.10 1.05 1.05 1.05 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:x P:x P:y P:y P:y P:z P:x P:x P:y P:y P:x P:y P:x P:x P:y P:z P:y P:z P:y P:x P:z P:x P:y D:z2 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">43 58 64 58 55 33 3 2 54 60 32 48 47 37 12 51 19 69 20 67 68 59 15 14 74 67</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-9.005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">618</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.35 3.30 3.27 2.35 2.35 2.22 2.22 2.03 1.87 1.84 1.75 1.72 1.67 1.66 1.63 1.45 1.44 1.42 1.41 1.33 1.31 1.20 1.19 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:y P:x P:x P:x P:y P:y P:x P:x P:y P:y D:xy P:z P:x D:x2-y2 P:x P:z D:x2-y2 P:y D:z2 P:y D:z2 P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">43 69 9 58 30 28 33 54 68 51 11 75 3 43 88 31 51 89 32 86 55 79 37 50</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O Nb O O Nb O O Nb O Nb O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.975</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">619</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.91 4.31 4.14 3.65 3.58 2.59 2.35 1.98 1.96 1.59 1.53 1.53 1.47 1.46 1.36 1.32 1.26 1.25 1.24 1.16 1.12 1.07 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 4 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z D:z2 P:z P:z P:x D:x2-y2 P:z P:z P:x P:z P:z P:y P:y P:y P:z D:z2 P:z P:z P:x P:x P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -0.671 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">36 96 56 50 39 80 23 25 61 46 61 39 68 46 53 93 52 47 55 52 96 36 5 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O Nb O O O Nb O O O O O O O O O Nb O O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">620</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">9.50 3.89 3.73 3.14 3.08 3.05 2.34 2.21 2.05 1.91 1.86 1.70 1.69 1.64 1.55 1.42 1.36 1.34 1.33 1.27 1.23 1.18 1.15 1.15 1.12 1.06 1.02 1.00 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 2 2 1 2 1 1 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:z P:y P:z P:x P:x P:z P:z D:xz P:y P:y D:z2 P:z P:x P:z P:x D:yz D:xz P:z D:z2 P:z D:xz D:x2-y2 P:x D:xz P:x P:x P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">53 43 31 54 20 65 69 66 77 54 28 89 63 66 40 12 89 78 72 84 46 88 84 29 89 31 30 30 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O Nb O O Nb O O O O Nb Nb O Nb O Nb Nb O Nb O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.928</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">621</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.25 3.34 3.17 2.73 2.31 2.15 1.94 1.90 1.81 1.75 1.59 1.49 1.46 1.39 1.36 1.35 1.34 1.33 1.30 1.29 1.18 1.13 1.12 1.11 1.08 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:y P:z P:x P:z P:x P:x P:x P:z D:xy P:y P:y P:z D:yz P:y P:y D:xz P:y P:x P:z D:xz P:z P:y D:xz P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">36 33 68 49 61 55 48 44 9 93 48 17 27 85 42 68 93 21 19 48 85 59 70 92 22 14 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O Nb O O O Nb O O Nb O O O Nb O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">622</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.36 5.16 4.78 4.26 3.11 2.55 2.43 2.33 2.04 1.97 1.70 1.59 1.59 1.33 1.29 1.21 1.18 1.09 1.08 1.07 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:z P:z D:xz P:z P:x P:y P:x P:x P:z P:y D:yz P:y P:y P:y P:z P:y D:z2 D:xy P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">11 19 27 92 58 24 19 19 27 33 27 76 6 22 58 6 11 76 92 44 33 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O Nb O O O O O O O Nb O O O O O Nb Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.879</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">623</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">4.44 3.30 3.26 3.25 2.58 2.50 2.11 1.90 1.87 1.81 1.71 1.67 1.49 1.45 1.44 1.44 1.38 1.34 1.33 1.31 1.30 1.29 1.28 1.28 1.23 1.18 1.15 1.06 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:y P:x D:yz P:x P:z P:z P:x P:y P:x P:z P:z P:z P:z P:z D:z2 P:z D:xz P:y P:z P:x P:y D:xz D:xz P:x P:x P:z P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">53 66 84 12 32 54 67 63 29 28 51 67 37 66 89 45 88 13 16 64 43 78 77 65 22 3 69 14 20 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O Nb O O O O O O O O O O O Nb O Nb O O O O Nb Nb O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.865</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">624</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.77 3.31 2.88 2.61 2.13 2.11 2.07 2.03 1.96 1.84 1.60 1.49 1.48 1.39 1.28 1.28 1.21 1.20 1.18 1.17 1.11 1.10 1.07 1.06 1.04 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:y P:y P:z P:x D:yz P:z P:z P:x P:z P:y P:x D:yz P:z P:y D:z2 P:z P:z P:y P:y D:z2 P:z P:z P:z D:xz P:z P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">33 33 42 68 11 75 5 64 15 9 14 36 85 61 70 96 56 33 46 49 82 48 25 19 93 36 36 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O Nb O O O O O O Nb O O Nb O O O O Nb O O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.814</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">625</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.55 2.74 2.11 1.98 1.82 1.79 1.72 1.67 1.64 1.64 1.62 1.62 1.61 1.56 1.52 1.34 1.31 1.22 1.20 1.19 1.13 1.13 1.10 1.10 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:x P:x P:x P:y P:z D:z2 P:z P:y D:xz P:y D:z2 P:x P:y P:x P:z P:z P:x D:yz P:z P:z P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">67 15 29 6 27 55 42 89 28 15 88 54 76 20 9 9 69 53 42 82 66 51 6 20 53 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O Nb O O Nb O Nb O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">626</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.73 5.64 3.91 3.68 2.62 2.46 1.93 1.80 1.76 1.66 1.65 1.61 1.51 1.38 1.30 1.27 1.24 1.14 1.08 1.08 1.08 1.04 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:x P:z P:y P:y D:x2-y2 P:y P:x P:z P:y P:y D:x2-y2 P:y D:x2-y2 D:xz P:y P:z P:x P:z D:yz P:x D:xy P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">46 21 45 71 48 73 47 61 36 55 54 91 61 93 73 37 46 20 20 94 45 93 59 28</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O Nb O O O O O Nb O Nb Nb O O O O Nb O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">627</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">7.27 5.46 4.41 3.71 2.86 2.81 2.75 2.57 2.51 2.34 2.27 2.23 2.17 2.15 2.11 1.60 1.49 1.29 1.16 1.07 1.06 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z D:z2 P:z P:z P:x P:x P:y P:x P:z P:y P:x P:y P:z D:yz P:y D:xz P:x D:xy D:xz P:z P:y D:xz D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">19 87 15 58 7 2 27 27 27 15 19 14 2 92 42 87 68 76 75 62 44 82 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O Nb O O O O O O O O O O O Nb O Nb O Nb Nb O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">628</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.17 3.41 2.85 2.69 2.27 2.07 1.91 1.86 1.86 1.80 1.76 1.70 1.69 1.58 1.55 1.48 1.38 1.38 1.32 1.21 1.13 1.08 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:z P:x P:x P:y P:z P:y P:x D:z2 P:y P:z P:z P:z D:x2-y2 P:z D:z2 P:y P:y P:x P:x D:xz P:z P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">66 28 22 6 58 69 20 67 76 15 42 55 64 82 15 89 8 53 42 43 84 6 13 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O Nb O O O O Nb O Nb O O O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.684</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">629</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">4.25 4.01 2.97 2.75 2.10 1.81 1.78 1.76 1.72 1.59 1.56 1.50 1.48 1.47 1.41 1.17 1.08 1.07 1.06 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:y P:z P:z P:x P:y P:z P:y P:z P:y P:y P:x P:y D:yz P:z P:y P:x D:yz P:y P:y D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">12 28 68 14 58 60 12 51 30 49 45 69 3 81 66 22 48 86 46 68 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O Nb O O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.677</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">630</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.66 2.27 2.14 2.00 1.98 1.85 1.77 1.75 1.70 1.69 1.61 1.57 1.26 1.25 1.15 1.06 1.05 1.04 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:z P:x P:z P:y P:x P:z P:x P:x D:xz P:x D:xz P:z P:z P:z P:z D:xz P:x P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">52 56 48 46 61 49 68 45 56 95 36 96 48 42 67 61 91 23 28 51 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O Nb O Nb O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">631</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.14 2.94 2.81 2.49 2.42 2.35 2.33 2.33 2.22 2.04 2.01 1.96 1.62 1.51 1.48 1.48 1.44 1.39 1.22 1.21 1.19 1.18 1.12 1.11 1.09 1.08 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:y D:x2-y2 P:y P:x P:x P:z D:x2-y2 P:x P:z P:z P:y P:z P:y P:z P:z P:x P:x D:xz P:y P:x P:z P:x P:y P:y D:yz P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">48 48 95 68 49 56 61 93 60 5 49 1 45 12 12 55 28 21 80 28 17 39 69 46 36 77 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O Nb O O O O Nb O O O O O O O O O O Nb O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">632</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">2.55 2.40 2.39 2.13 2.13 1.95 1.93 1.64 1.59 1.46 1.44 1.44 1.39 1.37 1.35 1.28 1.27 1.18 1.14 1.10 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:z P:x P:y P:z P:x P:z P:z P:x P:x D:yz P:z P:y D:x2-y2 P:y D:xy P:z D:xz P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">54 59 60 51 52 28 5 68 58 51 77 61 48 95 3 86 56 90 55 39 36</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O Nb O O Nb O Nb O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.615</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">633</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">3.99 3.51 3.50 2.31 2.18 2.10 2.07 1.98 1.87 1.77 1.71 1.51 1.43 1.22 1.19 1.15 1.15 1.12 1.12 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:z P:z P:z P:z P:x P:z P:z D:xz P:z P:y P:x P:y P:z P:x P:y P:z P:z P:x P:z D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">20 30 54 37 20 28 69 52 83 51 28 67 30 56 3 48 32 45 21 67 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O Nb O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.582</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">634</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">13.78 5.37 4.51 4.50 3.06 2.77 2.41 2.31 1.99 1.84 1.72 1.60 1.49 1.41 1.39 1.32 1.32 1.19 1.19 1.15 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:z P:y P:x P:x P:y D:z2 D:z2 P:z P:z D:xz P:z P:y D:yz P:y D:x2-y2 P:x D:xz P:y D:yz P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">47 36 5 5 60 48 94 93 5 61 96 17 64 96 47 95 23 93 36 94 48 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O Nb Nb O O Nb O O Nb O Nb O Nb O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">635</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">5.31 5.20 4.66 3.95 2.85 2.75 2.43 2.25 2.16 2.12 1.91 1.77 1.68 1.56 1.51 1.29 1.26 1.21 1.21 1.16 1.15 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:y P:x P:x P:x P:x P:z P:z D:z2 D:z2 P:y P:y P:x P:y D:yz P:z P:z P:y D:x2-y2 D:yz P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">31 37 19 11 28 2 2 53 92 84 64 53 3 31 79 13 11 3 75 87 72 24 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O Nb Nb O O O O Nb O O O Nb Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.566</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">636</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.29 4.95 4.86 4.63 3.54 2.34 2.19 2.11 2.01 1.77 1.75 1.68 1.56 1.26 1.25 1.22 1.22 1.18 1.08 1.06 1.05 1.04 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 2 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:z P:y P:x P:x P:z P:x P:z P:y D:z2 P:z P:y D:z2 D:yz D:x2-y2 P:y P:y D:yz P:z P:y D:yz P:z P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">11 31 37 19 2 2 28 47 31 84 53 53 92 79 75 5 58 89 24 3 87 11 3 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O Nb O O Nb Nb Nb O O Nb O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">637</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.44 5.26 3.56 3.49 3.05 2.59 2.28 2.18 2.10 2.05 1.99 1.89 1.83 1.58 1.58 1.49 1.45 1.42 1.37 1.25 1.22 1.11 1.10 1.08 1.08 1.03 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:y P:x P:z P:y D:x2-y2 P:x P:z D:xz P:z P:z P:x P:z P:y P:x P:x P:y P:y P:z P:z D:z2 D:xy P:z D:yz P:z P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">11 64 2 58 19 92 42 27 87 64 51 51 15 22 27 15 14 24 62 22 82 75 30 85 14 47 19 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O Nb O O Nb O O O O O O O O O O O Nb Nb O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.525</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">638</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">3.65 3.46 3.15 3.03 2.76 2.69 2.35 2.14 1.94 1.92 1.92 1.66 1.58 1.52 1.51 1.48 1.47 1.47 1.40 1.39 1.35 1.30 1.27 1.15 1.13 1.12 1.08 1.08 1.06 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:y P:y P:x P:y P:z D:xz P:x P:z P:x D:xz P:y P:y D:xz D:yz P:x P:z P:x P:z P:y D:xz D:yz P:z D:xy P:y D:x2-y2 P:z P:z P:z D:xy P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">5 56 59 36 35 96 60 1 56 90 48 37 95 95 10 31 23 71 71 73 93 46 90 21 93 61 5 60 73 17 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O Nb O O O Nb O O Nb Nb O O O O O Nb Nb O Nb O Nb O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.496</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">639</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.54 3.47 3.31 3.02 2.92 2.81 2.44 2.33 2.24 2.23 2.18 2.04 2.00 1.65 1.63 1.50 1.49 1.30 1.29 1.27 1.24 1.22 1.17 1.16 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:y P:z P:y P:z D:yz D:xz P:z P:x P:z D:x2-y2 P:z P:y P:y P:y D:yz P:z P:z P:y P:y P:y P:z D:xy P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">69 53 29 37 72 89 86 37 32 18 78 54 58 64 31 88 27 43 32 16 9 19 84 32 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O Nb Nb O O O Nb O O O O Nb O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">640</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.18 3.07 3.06 2.33 2.19 2.08 1.86 1.74 1.67 1.63 1.46 1.42 1.33 1.32 1.28 1.21 1.19 1.16 1.14 1.11 1.11 1.10 1.08 1.06 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:z P:y P:z P:x P:y P:y P:z P:y P:z P:y P:x P:z P:y P:z P:x P:y P:z P:x P:y P:z P:z P:x P:y D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">9 52 15 39 3 21 65 59 60 8 49 14 65 14 14 69 20 32 1 46 30 3 52 12 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">641</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.56 3.55 3.29 2.94 2.68 2.31 2.10 2.04 1.76 1.63 1.40 1.33 1.30 1.16 1.15 1.13 1.13 1.08 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:z P:x P:y P:x P:y P:z P:z P:z P:z D:x2-y2 P:x P:z P:x P:z D:xz D:xz P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">32 30 3 15 30 9 45 67 71 29 86 20 33 59 69 89 88 54 18 14</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O Nb O O O O Nb Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.460</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">642</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">4.52 4.43 3.71 2.76 2.71 2.70 2.12 1.84 1.70 1.46 1.39 1.35 1.34 1.30 1.23 1.22 1.22 1.14 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:y P:x P:z P:y P:x P:y P:z P:y P:y P:y P:x P:y P:y D:x2-y2 D:xy P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">9 59 52 15 55 21 42 14 59 12 2 46 60 75 95 1 46 56 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O Nb Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.439</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">643</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.96 4.18 3.07 2.48 2.47 2.44 2.13 2.04 1.99 1.98 1.85 1.84 1.80 1.76 1.68 1.57 1.55 1.37 1.35 1.34 1.33 1.30 1.15 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:z P:x P:z P:x P:x P:x D:x2-y2 P:z P:x P:x P:y P:z P:z P:x P:z D:xz P:y D:z2 P:z P:z P:z P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">52 59 68 33 32 70 47 85 39 30 55 26 41 26 51 49 85 55 85 52 68 27 30 70 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O Nb O O O O O O O O Nb O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.414</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">644</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">7.36 6.10 3.27 3.12 2.99 2.91 2.37 2.27 2.19 1.93 1.74 1.54 1.52 1.51 1.46 1.38 1.37 1.24 1.14 1.09 1.08 1.04 1.03 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z D:xz P:y P:z P:x P:x P:x P:y D:xy P:x P:x P:x P:y P:z P:x P:y P:x P:x P:x P:x P:y P:x D:xy P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">35 71 73 60 50 59 49 46 12 73 32 21 30 21 72 48 52 71 3 20 52 50 41 94 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O Nb O O O O O O Nb O O O O O O O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">645</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">6.57 6.02 4.17 3.91 3.80 3.77 3.30 3.08 2.29 2.19 2.10 1.83 1.50 1.45 1.41 1.29 1.25 1.17 1.14 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:z P:y P:x P:z P:z D:yz P:z P:x P:y P:x P:z P:z P:z P:y P:y P:z P:x P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">30 29 12 32 43 72 88 34 3 31 20 35 37 12 34 30 71 52 60 29 32</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O Nb O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">646</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.86 2.44 2.42 2.33 2.25 2.24 2.18 1.67 1.66 1.65 1.64 1.61 1.53 1.49 1.45 1.39 1.31 1.26 1.15 1.12 1.12 1.12 1.07 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:y P:x P:z P:z P:z P:x P:z P:z P:x P:z P:z P:y D:x2-y2 P:y P:y D:xz P:y D:yz P:z D:xy P:y P:z D:z2 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">65 32 69 45 34 32 45 72 69 41 39 49 67 78 26 70 86 69 83 29 89 68 41 85 70</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O Nb O O Nb O Nb O Nb O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">647</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.12 3.86 3.72 3.61 2.94 2.51 2.24 2.11 2.03 2.00 1.92 1.90 1.81 1.56 1.54 1.51 1.38 1.35 1.34 1.31 1.28 1.16 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:z P:x D:xz D:yz P:y P:x P:y P:z P:y P:x P:x P:x P:y P:y P:z P:x P:y P:y P:z P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">26 70 70 85 85 26 11 33 72 66 21 55 52 20 70 33 2 55 54 46 61 61 45</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O Nb Nb O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.275</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">648</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">5.82 3.28 2.62 2.62 2.42 2.36 2.29 2.10 2.06 1.96 1.69 1.56 1.50 1.28 1.23 1.11 1.10 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:z P:z P:z P:z D:z2 P:y P:z P:z P:y P:z P:x P:z P:x P:y P:y P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">70 55 65 45 85 68 71 29 70 41 69 34 41 60 26 49 68 50</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O Nb O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">649</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.18 5.66 4.13 4.06 2.40 2.37 2.14 2.08 1.69 1.57 1.46 1.28 1.28 1.26 1.24 1.22 1.21 1.21 1.19 1.10 1.07 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:z P:x P:y P:y P:x D:xz P:z P:y P:z P:x P:x D:yz P:z D:x2-y2 D:yz P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">66 71 54 70 26 30 20 46 73 29 72 37 20 71 85 71 83 88 67 30 39 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O Nb O O O O O Nb O Nb Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">650</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">5.79 3.22 2.95 2.79 2.75 2.39 2.16 1.98 1.89 1.88 1.62 1.55 1.49 1.36 1.35 1.28 1.27 1.20 1.18 1.14 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:z P:y P:y P:x P:y P:y P:z P:x P:y P:y P:x P:x P:x P:x P:z D:xy P:z P:x D:yz P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">61 70 67 51 46 60 33 52 21 72 21 41 52 45 67 11 76 51 26 85 54 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O Nb O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.201</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">651</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">7.13 3.22 3.16 3.09 3.07 2.97 2.83 2.54 2.47 2.41 2.38 2.18 2.13 2.05 2.03 1.87 1.64 1.62 1.46 1.23 1.15 1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:x P:x P:x P:z P:z P:y P:y P:y P:y P:y P:z P:y D:z2 P:x P:x P:y D:xy P:z P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">70 64 68 70 51 68 6 14 27 22 51 64 33 85 58 6 9 81 22 62 27 46 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O Nb O O O Nb O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">652</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">5.66 3.08 2.74 2.62 2.54 2.17 1.99 1.96 1.91 1.88 1.87 1.62 1.57 1.47 1.43 1.38 1.35 1.33 1.28 1.26 1.24 1.20 1.19 1.19 1.14 1.10 1.08 1.07 1.06 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:x P:z P:z P:y P:x P:x P:x P:z P:x P:z P:z P:x P:y D:yz P:y P:y P:y P:z P:y D:yz P:x D:z2 P:y D:z2 P:z P:y P:x D:x2-y2 P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">26 45 66 3 68 54 29 46 67 29 35 12 35 73 37 46 29 72 70 85 20 77 45 88 55 28 65 88 27 12 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O O O O O O O O O Nb O O O O O Nb O Nb O Nb O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.141</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">653</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.99 5.64 4.20 3.76 3.12 2.87 2.77 2.57 2.54 2.20 1.74 1.66 1.62 1.60 1.39 1.39 1.29 1.20 1.17 1.14 1.12 1.08 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:x P:x P:z D:z2 P:y P:y P:x P:y P:z P:z P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">22 70 51 6 64 85 70 6 22 21 55 49 26 64 19 26 60 58 68 67 51 70 11 72</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O Nb O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">654</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">6.38 4.50 4.46 3.44 2.61 1.78 1.70 1.63 1.52 1.42 1.32 1.30 1.25 1.15 1.13 1.12 1.06 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:y P:y P:x P:x P:z P:y P:x P:x P:z P:x P:x P:x P:x P:z P:y P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">46 45 71 26 3 67 72 66 5 31 68 20 60 55 41 36 70 31 46</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-8.019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">655</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">7.31 6.97 2.58 2.43 2.38 2.36 2.32 2.28 2.17 2.01 1.89 1.71 1.55 1.55 1.49 1.39 1.35 1.18 1.14 1.09 1.06 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:y D:xy D:yz P:x P:y P:y P:y P:x P:z P:x P:y P:z P:y P:x P:y P:z P:y P:y D:xy P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">71 35 73 73 35 54 61 71 61 35 54 30 12 46 38 66 34 37 69 89 65 53 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O Nb Nb O O O O O O O O O O O O O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.993</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">656</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">3.99 3.53 3.32 3.17 2.31 1.94 1.89 1.82 1.63 1.61 1.48 1.30 1.26 1.21 1.17 1.16 1.14 1.13 1.11 1.04 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:z P:x P:x P:y P:z P:y P:x P:z P:x P:y P:x P:y D:x2-y2 P:y P:y P:y P:z P:y P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">11 22 61 26 72 66 51 51 33 58 24 72 66 88 61 8 29 7 27 3 71 42</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O Nb O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">657</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">4.38 3.78 3.33 2.35 2.17 2.05 2.02 1.79 1.63 1.62 1.49 1.45 1.43 1.40 1.35 1.31 1.29 1.18 1.14 1.13 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:z P:y P:y P:y P:z P:z P:z P:x P:y P:z P:x D:z2 P:x P:y P:x D:xz P:y P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">29 55 27 68 5 47 57 39 71 47 70 47 88 2 72 26 94 60 10 11 39</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O Nb O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.967</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">658</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">9.91 4.92 3.70 2.80 2.80 2.53 2.45 1.69 1.46 1.42 1.40 1.36 1.31 1.29 1.25 1.21 1.15 1.14 1.12 1.09 1.08 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:x P:x D:z2 P:y P:y P:y P:z P:y P:x P:x P:z P:y P:x P:y P:x P:z P:y D:z2 P:x P:y P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">29 67 54 88 72 67 66 67 5 66 70 22 28 61 64 55 71 47 76 26 68 15 60 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O Nb O O O O O O O O O O O O O O Nb O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.892</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">659</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">3.87 3.83 3.46 2.66 2.22 2.20 2.08 2.07 1.86 1.57 1.45 1.44 1.40 1.33 1.30 1.18 1.14 1.13 1.13 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:y P:x P:x D:yz P:y P:z P:y P:z P:x P:y P:x P:z P:y P:y P:z D:xz P:z D:yz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">2 64 62 15 74 62 2 42 72 54 27 38 31 72 57 42 94 35 79 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O Nb O O O O O O O O O O O Nb O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.872</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">660</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.00 2.62 2.33 1.92 1.91 1.80 1.80 1.72 1.71 1.58 1.51 1.50 1.49 1.35 1.34 1.27 1.25 1.25 1.23 1.16 1.15 1.15 1.15 1.13 1.09 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:x P:z P:z P:y D:z2 P:y P:x P:x P:z P:y P:x P:x P:z P:z P:y P:x D:xz P:z P:y P:z P:x P:z P:y P:x D:yz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">47 62 46 70 56 78 66 16 37 21 67 38 39 31 2 2 65 94 60 31 11 70 12 64 5 74 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O Nb O O O O O O O O O O O Nb O O O O O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">661</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">2.79 2.55 2.12 1.97 1.88 1.77 1.75 1.61 1.56 1.53 1.50 1.49 1.47 1.40 1.26 1.20 1.20 1.19 1.17 1.09 1.09 1.05 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:y P:x P:y P:y P:x P:x P:y P:z P:x P:x P:x D:yz P:x P:x D:xz P:y P:y P:z P:y P:y P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">47 27 57 10 59 39 51 5 72 5 55 42 90 60 31 94 47 20 37 49 64 4 11 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O Nb O O Nb O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">662</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">4.34 3.67 2.40 2.15 2.01 1.66 1.59 1.57 1.53 1.49 1.49 1.47 1.40 1.35 1.34 1.34 1.31 1.29 1.20 1.19 1.19 1.18 1.14 1.11 1.09 1.09 1.07 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:y P:y P:y P:y P:x P:x P:x P:z P:y P:z P:y D:yz P:x P:y P:x P:z P:y P:y P:z P:y P:x P:z P:x P:x P:y P:x D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">5 59 68 10 39 52 31 46 48 70 70 47 90 20 67 39 3 56 21 17 49 62 21 68 49 28 3 91 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O Nb O O O O O O O O O O O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.801</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">663</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.70 2.49 2.25 1.96 1.90 1.73 1.71 1.70 1.68 1.63 1.53 1.52 1.44 1.43 1.28 1.21 1.19 1.17 1.14 1.10 1.09 1.09 1.08 1.06 1.06 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:x P:y P:z P:y P:z P:y P:x P:y P:z P:y P:x P:y P:y P:z D:yz D:z2 P:z P:y P:z P:y P:y P:y P:z P:x D:z2 P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">5 20 65 37 59 3 16 32 11 20 49 69 37 69 13 83 86 38 67 21 51 57 30 67 12 78 46 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O Nb Nb O O O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">664</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">4.40 3.60 3.41 3.33 3.24 3.02 2.72 2.67 2.47 2.35 2.32 1.86 1.83 1.61 1.58 1.54 1.49 1.37 1.32 1.28 1.25 1.24 1.15 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:x P:x P:y P:z P:x P:y P:y P:z P:z P:y P:y P:z P:x P:y P:z P:z P:x D:xz P:y P:y P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">61 61 47 36 49 70 21 48 48 55 39 57 5 36 68 11 60 50 93 23 56 56 68 41 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.758</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">665</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">5.68 4.82 3.30 2.73 2.40 2.38 2.24 1.94 1.77 1.74 1.73 1.71 1.41 1.39 1.37 1.33 1.29 1.26 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:x P:y P:x P:y P:x P:y P:y P:y P:z P:x P:y P:y P:z P:x P:x P:x P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">37 54 27 53 39 12 38 66 31 38 46 57 36 10 20 38 2 16 48 52</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">666</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.58 3.70 2.14 1.99 1.96 1.93 1.84 1.79 1.64 1.64 1.60 1.59 1.41 1.41 1.37 1.33 1.31 1.24 1.21 1.18 1.18 1.15 1.06 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:z P:y P:y P:z P:y P:y P:z P:x P:y P:z P:x P:z P:z P:x P:y P:x P:z P:y D:yz P:y P:x P:x P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">61 55 42 2 15 21 47 71 51 64 45 42 60 70 65 11 50 21 68 75 67 69 60 53 3 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.727</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.27 2.91 2.77 2.69 2.49 2.46 2.29 2.08 1.99 1.99 1.98 1.94 1.90 1.74 1.70 1.61 1.58 1.57 1.54 1.52 1.51 1.48 1.44 1.42 1.22 1.15 1.13 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:x P:y P:y P:x P:x P:z P:y P:x P:z P:x P:x P:z P:x P:x P:y P:x P:y P:x P:x P:y P:z P:z P:x D:xz P:z P:z D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">2 27 27 14 11 15 32 38 71 11 19 37 9 14 42 67 54 42 31 2 19 34 27 16 78 42 28 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.712</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">668</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.42 3.95 3.00 2.43 2.14 2.05 2.04 2.02 1.96 1.88 1.85 1.70 1.69 1.48 1.42 1.42 1.33 1.32 1.30 1.29 1.15 1.11 1.09 1.02 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:y P:z P:z P:x P:y P:z P:y P:y P:z P:x P:y P:x P:z P:y P:x P:y P:x P:y P:x D:yz P:z P:x P:x P:y D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">38 30 31 28 32 20 34 52 37 48 28 29 12 32 40 20 59 71 72 45 83 37 15 52 65 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O Nb O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.683</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">669</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">4.23 3.13 2.77 2.45 2.34 2.29 2.25 2.22 2.13 1.66 1.65 1.52 1.40 1.40 1.40 1.27 1.16 1.14 1.05 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:x P:z P:y P:y P:x P:z P:y P:z P:x P:x P:x P:z P:z P:y P:z D:x2-y2 P:y P:y P:z D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">71 14 9 11 2 65 72 72 38 6 54 46 11 59 8 58 73 71 52 20 75 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O Nb O O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.676</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">670</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">3.69 2.93 2.88 2.50 2.36 2.29 2.03 1.87 1.85 1.67 1.55 1.48 1.46 1.39 1.28 1.27 1.20 1.16 1.15 1.15 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:x P:x P:x P:z P:z P:x P:x P:x P:y P:y P:y P:z P:z P:z P:z P:x P:y P:z P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">47 54 71 29 72 62 5 11 20 3 27 52 10 37 66 61 38 45 59 69 12 31</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">671</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.41 4.16 4.07 2.74 2.57 2.52 2.42 2.26 1.79 1.76 1.76 1.58 1.48 1.38 1.37 1.31 1.28 1.24 1.20 1.15 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:x P:z P:y P:x P:x P:x P:y P:y P:z P:x P:x P:y P:y D:z2 P:x P:z P:z P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">62 14 9 19 64 42 71 22 29 51 54 26 39 72 82 29 68 2 58 70 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">672</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.53 2.73 2.52 2.34 2.09 2.01 1.87 1.71 1.70 1.58 1.46 1.41 1.41 1.39 1.37 1.37 1.31 1.31 1.23 1.20 1.18 1.15 1.15 1.12 1.11 1.04 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:z P:x P:y P:x P:y P:y P:x P:z P:x P:z P:x P:y P:x P:y P:x P:y P:y P:y P:y P:z P:x P:y P:x D:z2 P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">27 32 27 11 42 14 58 48 29 31 54 29 66 62 28 37 60 3 33 2 3 58 16 5 79 53 42 31</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.618</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">673</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">5.44 5.12 4.34 3.95 3.77 2.77 2.56 2.40 1.97 1.91 1.79 1.65 1.43 1.42 1.37 1.26 1.21 1.18 1.15 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:z P:x P:z P:y P:z P:z P:x P:x P:z P:z P:y P:y P:z P:y D:xy P:x P:y P:x D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">36 56 60 46 57 57 5 49 39 35 55 17 1 53 52 90 56 49 5 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O Nb O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.609</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">674</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.50 2.93 2.48 2.30 2.25 2.18 1.97 1.92 1.85 1.72 1.64 1.55 1.52 1.49 1.46 1.34 1.31 1.27 1.17 1.17 1.13 1.11 1.10 1.08 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:x P:x P:y D:xz P:y P:z P:x P:y P:x P:y P:z P:z P:z P:x P:z P:x P:x P:z D:xz P:x P:z D:x2-y2 P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">52 10 48 21 90 39 17 17 61 62 56 35 21 5 56 56 57 21 70 96 23 59 93 36 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O Nb O O O O O O O O O O O O O O Nb O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.596</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">675</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">3.43 2.84 2.71 2.20 2.13 2.04 1.98 1.88 1.66 1.64 1.37 1.36 1.35 1.29 1.20 1.19 1.19 1.18 1.18 1.12 1.12 1.10 1.10 1.05 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:y P:y P:x P:x P:x P:x P:y P:x P:y P:x P:y P:z P:y D:xz P:x P:z P:y P:x P:y P:x P:x P:y P:y P:x P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">14 58 48 28 30 23 28 65 3 20 39 37 40 96 38 35 21 10 7 68 59 16 62 57 61 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O Nb O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.577</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">676</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">4.94 3.45 3.08 3.07 2.69 2.61 2.42 2.14 2.09 1.97 1.88 1.70 1.48 1.39 1.37 1.35 1.32 1.32 1.31 1.29 1.26 1.22 1.13 1.12 1.11 1.11 1.10 1.09 1.08 1.06 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:y P:y P:y P:z P:x P:y P:x P:z P:z P:z P:z P:x P:x D:xy P:z P:y P:y P:x P:x D:z2 P:z P:z P:z P:x P:y P:y P:z P:y P:y D:xz P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">66 15 58 66 71 62 24 69 11 4 51 3 4 75 58 7 24 46 14 92 34 13 15 67 6 14 53 22 51 92 2 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">O O O O O O O O O O O O O Nb O O O O O Nb O O O O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">677</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.45 2.84 2.32 2.13 2.11 2.03 1.84 1.83 1.74 1.61 1.53 1.53 1.52 1.52 1.34 1.29 1.28 1.23 1.22 1.22 1.18 1.15 1.14 1.14 1.13 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:x P:x P:z P:z P:x P:y P:x P:x P:z P:z P:z P:y P:y P:z P:z P:y P:y P:z P:y P:z P:x D:xz P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">21 45 52 70 53 60 17 55 36 60 17 47 49 45 46 69 13 56 31 54 59 23 93 36 30 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">678</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">4.37 2.91 2.66 2.29 2.18 1.99 1.85 1.83 1.71 1.61 1.50 1.47 1.44 1.42 1.39 1.29 1.26 1.23 1.22 1.21 1.16 1.15 1.08 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:x P:x P:x P:x P:y P:y P:z P:x P:z P:x D:xz P:x P:y P:z P:x D:xy P:x P:y P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">72 66 13 30 28 62 29 45 19 20 24 37 89 27 32 45 53 84 2 51 40 55 17 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O Nb O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.511</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">679</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">2.39 2.37 2.36 2.33 2.30 2.25 2.16 2.11 2.05 2.02 1.67 1.48 1.47 1.46 1.41 1.39 1.22 1.19 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:y P:z P:y P:y P:y P:z P:x P:x P:x P:x P:y P:z P:y P:x P:x P:y D:x2-y2 P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">32 57 20 13 18 67 46 56 24 17 23 53 2 31 34 60 3 93 48 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">680</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">2.69 2.45 2.42 2.22 1.90 1.65 1.63 1.62 1.57 1.53 1.36 1.34 1.33 1.30 1.26 1.20 1.18 1.13 1.10 1.07 1.06 1.05 1.05 1.04 1.03 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:y P:y P:x P:x D:yz P:x P:x P:z P:x P:z P:z P:x P:z P:z P:y P:z P:x P:y P:x P:x P:y P:x P:y P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">15 48 10 19 55 90 56 13 68 68 53 14 36 36 29 61 51 9 47 7 45 3 11 36 70 1 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O Nb O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">681</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">5.70 4.31 4.12 3.98 3.97 3.48 2.71 2.63 2.17 2.07 2.06 2.06 2.05 1.91 1.81 1.70 1.41 1.40 1.32 1.22 1.19 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:x P:z P:x P:z P:y P:x P:x P:z P:x D:xz D:yz P:x P:x P:y P:y P:x P:z D:yz P:z P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">4 9 19 22 14 4 58 2 70 42 75 82 6 4 27 8 36 42 87 62 64 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O Nb Nb O O O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.464</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">682</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.16 3.03 2.25 2.00 1.93 1.89 1.82 1.73 1.71 1.68 1.62 1.57 1.53 1.46 1.46 1.26 1.14 1.14 1.11 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:x P:y P:x P:z P:y P:z P:x P:z P:x P:y P:z P:z P:x P:y P:z P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">65 2 45 40 34 36 20 53 29 8 53 51 4 54 3 3 19 35 22 45</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.449</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">683</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.79 3.60 2.66 2.49 2.48 2.41 1.98 1.96 1.88 1.72 1.67 1.50 1.46 1.25 1.23 1.22 1.19 1.17 1.15 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:y P:x P:y P:z P:x D:yz P:x P:x P:z P:y P:y P:y P:x P:z P:x P:z P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">67 23 4 37 68 24 96 59 5 46 9 7 10 62 53 36 64 56 70 41</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O Nb O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">684</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.21 3.73 3.29 2.73 2.62 2.38 2.12 1.93 1.84 1.75 1.66 1.56 1.55 1.51 1.47 1.37 1.32 1.20 1.20 1.15 1.14 1.12 1.11 1.10 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:y P:z P:z P:y P:x P:z P:y P:y D:z2 P:z P:y D:yz P:z P:z P:z P:z P:z P:x P:z P:y P:y P:y D:z2 P:y P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">53 64 7 15 42 58 7 11 87 19 18 92 2 20 68 28 27 55 72 16 2 67 75 24 40 37 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O Nb O O Nb O O O O O O O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.398</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">685</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">2.43 2.39 2.26 2.13 2.09 1.97 1.82 1.79 1.74 1.71 1.67 1.63 1.48 1.47 1.42 1.38 1.34 1.32 1.26 1.23 1.16 1.15 1.13 1.11 1.09 1.06 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:z P:z P:x P:z P:z P:y P:y P:x P:y P:x P:x P:z P:x P:y P:z P:x P:x P:z P:y P:x D:yz P:x P:x P:z P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">38 36 47 40 57 17 13 65 34 32 10 31 29 8 54 71 38 19 50 45 65 94 7 69 62 54 31 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.384</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">686</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">4.83 3.02 2.81 2.33 2.24 1.94 1.88 1.87 1.86 1.69 1.63 1.58 1.49 1.42 1.40 1.29 1.28 1.12 1.11 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:x P:z P:z P:x P:z P:y P:x P:z P:z P:x P:x P:x P:y P:z P:x P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">71 13 53 30 16 37 57 37 18 3 18 29 8 13 54 45 38 66 3 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">687</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">5.42 4.89 4.10 3.30 3.00 2.99 2.87 2.25 2.20 1.55 1.45 1.39 1.38 1.33 1.31 1.30 1.30 1.26 1.16 1.14 1.14 1.09 1.09 1.03 1.02 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:y P:y P:x P:z P:z P:z P:x D:xz P:y P:z P:x P:y P:x P:x P:z P:x P:y P:y P:z D:yz P:x P:y P:y P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">39 1 23 59 10 52 1 60 95 39 36 45 5 1 23 55 55 46 49 50 96 47 50 21 70 59 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O Nb O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">688</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">3.96 3.81 3.00 2.76 2.34 2.26 2.13 2.12 1.94 1.82 1.60 1.57 1.47 1.44 1.39 1.30 1.23 1.21 1.20 1.11 1.07 1.07 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:x P:y P:z P:z P:y P:z P:y P:y P:y P:z P:y P:x D:xz P:x P:x P:z P:z P:y P:z P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">40 18 65 46 16 32 43 66 37 67 65 13 50 89 62 4 29 54 24 45 34 7 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O Nb O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.326</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">689</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">5.67 5.35 3.80 3.43 2.23 2.05 2.04 1.96 1.74 1.68 1.66 1.66 1.49 1.47 1.41 1.40 1.35 1.19 1.10 1.08 1.06 1.06 1.04 1.04 1.03 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:y P:z P:y P:y P:y P:y P:z P:z P:z P:y P:y P:z P:y P:z P:x P:y P:x P:z P:z P:y P:z P:z P:x P:x P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">57 68 17 70 33 61 40 4 13 53 47 19 16 31 55 55 57 70 38 68 44 41 5 36 8 24 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">690</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.94 3.24 2.90 2.82 2.35 2.27 2.20 2.00 1.92 1.88 1.88 1.71 1.41 1.38 1.31 1.28 1.25 1.18 1.17 1.16 1.16 1.08 1.05 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:x P:x P:y P:z P:y P:x P:x P:z P:x P:z P:y P:z P:z P:z P:x P:z P:y P:z D:z2 P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">66 67 43 8 7 9 23 43 17 62 38 22 34 29 13 72 54 68 63 17 16 87 10 65 19 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.280</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">691</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">5.44 3.96 3.07 2.94 2.57 2.18 2.08 1.69 1.66 1.56 1.51 1.43 1.40 1.34 1.27 1.17 1.15 1.15 1.13 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:y P:z P:x P:z P:z P:y P:x P:z P:z P:x P:z P:y P:x P:x P:x P:y P:y P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">57 71 57 41 35 33 70 2 24 19 62 41 18 11 17 60 71 4 67 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">692</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.72 5.93 5.26 2.10 1.89 1.78 1.64 1.59 1.56 1.51 1.51 1.50 1.49 1.42 1.35 1.34 1.33 1.33 1.28 1.11 1.11 1.09 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:z P:z P:z P:x P:z P:z P:y P:x P:z P:z P:x P:z P:z P:z P:y P:z P:x P:y P:z P:y P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">23 29 43 47 34 34 62 10 16 30 66 17 54 10 7 13 55 68 18 68 60 46 70 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.249</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">693</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">4.76 4.54 2.81 2.80 2.67 2.55 2.36 2.11 1.89 1.80 1.65 1.62 1.54 1.52 1.43 1.41 1.37 1.36 1.34 1.31 1.31 1.23 1.17 1.16 1.14 1.13 1.11 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:y P:z P:y P:z P:x P:z P:y P:z P:x P:y P:z P:y P:y P:z P:x P:x P:y P:y P:z P:x P:x P:x P:z P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">40 17 50 57 46 21 71 66 7 41 50 2 16 48 31 7 4 41 71 38 56 17 40 52 68 10 24 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.233</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">694</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">6.30 3.11 3.08 2.94 2.84 2.01 1.91 1.90 1.89 1.86 1.73 1.46 1.43 1.37 1.36 1.34 1.27 1.24 1.11 1.11 1.09 1.06 1.06 1.05 1.04 1.02 1.01 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:y P:x P:z P:x P:z P:y P:z P:z P:y P:z P:z P:z P:z P:y P:y P:y P:z P:x P:z P:z P:y P:y P:z P:z P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">17 17 40 41 52 55 23 41 24 70 10 35 4 64 36 21 1 7 68 56 10 48 8 31 22 68 1 39 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">695</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">5.24 5.05 4.35 3.42 3.22 3.02 2.93 2.63 2.08 1.82 1.82 1.78 1.36 1.34 1.22 1.20 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:z P:x P:y P:z P:z P:y P:x P:y P:x P:y P:x P:x P:x P:z P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">10 1 8 23 7 18 7 62 57 20 48 34 2 29 38 13 12 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">696</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">12.47 4.96 4.78 4.03 3.47 2.90 2.41 2.39 2.18 2.02 1.92 1.75 1.61 1.46 1.34 1.34 1.28 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:z P:z P:y P:y P:z P:y P:y P:x P:x P:x P:z P:z P:y P:y P:x P:x D:z2 P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">23 10 8 17 71 38 13 18 1 17 7 52 62 35 7 57 96 48 40</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">697</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">6.25 4.81 4.22 3.78 3.49 3.20 3.03 2.67 2.19 2.15 1.96 1.95 1.56 1.51 1.37 1.34 1.31 1.30 1.24 1.08 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:x P:y P:y P:x P:z P:y P:z P:x P:z P:y P:y P:x P:x P:y P:z P:z P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">38 8 18 18 13 24 10 40 40 7 23 17 28 38 16 58 33 70 28 4 11 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">698</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">10.07 8.69 7.11 4.83 3.77 3.08 2.54 2.13 1.85 1.65 1.64 1.56 1.42 1.31 1.30 1.21 1.15 1.08 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:y P:z P:x P:y P:x P:z P:y P:y P:z P:z P:z P:z D:xz P:y P:x P:z P:z P:z D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">8 7 7 7 4 40 58 62 4 14 71 15 87 67 6 51 11 72 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O Nb O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">699</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">19.29 6.98 6.75 5.91 5.48 4.49 3.31 2.77 2.35 1.66 1.49 1.18 1.11 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 2 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:x P:z P:z P:x P:y P:x P:x P:z P:y D:xy P:y P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">1 23 10 48 1 57 56 56 21 95 13 36 40 52</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O Nb O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">700</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">11.28 4.61 4.31 3.39 3.35 2.50 2.20 2.14 2.11 1.71 1.71 1.61 1.59 1.53 1.44 1.33 1.13 1.13 1.09 1.07 1.06 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:z P:y P:z P:y P:z P:y P:y P:x P:x P:z P:z P:z P:z P:y P:y P:y P:y P:y P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">16 34 13 13 23 31 53 4 34 8 12 14 56 72 50 66 15 63 50 8 34 53 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.152</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">701</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">7.32 4.63 3.34 3.28 3.05 2.42 2.20 2.11 1.90 1.89 1.77 1.44 1.32 1.30 1.29 1.23 1.14 1.11 1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:z P:z P:z P:x P:z P:z P:x P:z P:x P:z P:z P:z P:y P:z P:z P:x P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">40 24 18 30 24 35 29 16 19 40 70 71 72 22 16 7 69 33 47 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.137</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">702</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">12.87 7.70 4.54 3.99 3.85 2.40 1.95 1.95 1.85 1.58 1.51 1.46 1.45 1.41 1.33 1.18 1.17 1.12 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:z P:z P:x P:z P:y P:y P:z P:y P:z P:z P:z P:y P:y P:x P:z P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">18 40 16 24 24 18 1 41 69 69 10 53 17 41 40 1 26 28 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">703</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.69 3.94 3.48 3.43 3.28 3.01 2.50 2.26 2.20 2.06 1.88 1.87 1.44 1.35 1.34 1.25 1.19 1.16 1.10 1.09 1.05 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:z P:y P:y P:z P:y P:x P:y P:z P:x P:z P:z P:y P:x P:y P:y P:x P:x P:y P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">13 71 35 8 10 17 24 38 46 59 60 59 3 36 66 6 71 58 31 47 17 57 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.114</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">704</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.42 4.46 4.20 3.12 3.03 2.74 2.73 2.42 2.34 2.24 2.22 1.74 1.74 1.63 1.54 1.50 1.49 1.49 1.22 1.21 1.20 1.19 1.12 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:x P:x P:x P:x P:x P:z P:y P:z P:x P:z P:z P:z P:z P:y P:z P:y P:y P:z P:y P:y P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">8 4 62 24 72 2 13 13 19 11 29 66 14 18 22 35 15 4 16 8 43 13 14 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.110</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">705</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">3.17 2.86 2.71 2.63 2.53 2.30 2.17 2.05 1.98 1.87 1.84 1.83 1.72 1.67 1.64 1.60 1.50 1.44 1.44 1.43 1.37 1.22 1.17 1.17 1.12 1.11 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:z P:z P:x P:x P:y P:z P:z P:z P:x P:z P:y P:x P:z P:z P:y P:y P:y P:x P:y P:z P:y P:y P:z P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">70 33 17 68 41 21 47 18 57 34 70 26 23 40 35 8 1 48 4 5 10 40 7 49 71 10 41 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.102</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">706</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.40 5.33 3.42 3.10 2.57 2.46 2.17 2.14 2.12 2.10 2.04 1.83 1.74 1.32 1.24 1.13 1.11 1.10 1.06 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:x P:z P:y P:x P:z P:z P:z P:z P:y P:x P:z P:z P:y P:z P:x P:z P:y P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">24 24 1 29 10 62 36 29 19 67 23 17 34 17 10 58 57 19 39 16 9</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.091</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">707</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.24 4.19 4.17 3.80 3.57 3.51 3.29 2.69 2.13 1.93 1.66 1.55 1.51 1.49 1.48 1.39 1.39 1.34 1.31 1.19 1.15 1.12 1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:y P:z P:z P:y P:y P:z P:y P:z P:y P:x P:x P:z P:x P:y P:y P:y P:z P:z P:z P:x P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">18 28 16 13 16 40 38 1 18 37 31 23 10 20 66 20 17 53 1 39 12 32 30 57 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.077</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">708</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">3.96 3.58 2.96 2.34 2.30 1.96 1.89 1.84 1.70 1.69 1.65 1.65 1.63 1.60 1.41 1.35 1.27 1.19 1.18 1.17 1.15 1.15 1.13 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:z P:z P:x P:y P:z P:z P:x P:z P:z P:z P:x P:z P:x P:z P:y P:y P:y P:y P:x P:x P:y P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">4 29 62 6 24 13 18 72 10 33 64 58 4 11 72 7 6 51 9 22 70 62 22 6 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.059</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">709</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">3.41 2.30 2.17 2.03 1.93 1.85 1.78 1.65 1.62 1.58 1.54 1.51 1.49 1.43 1.42 1.37 1.31 1.31 1.30 1.25 1.25 1.24 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:z P:x P:y P:y P:x P:x P:z P:z P:z P:y P:y P:y P:y P:z P:z P:y P:z P:z P:x P:x P:z P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">53 6 16 24 18 3 16 40 10 13 37 19 54 13 20 71 37 1 23 17 43 60 5 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.053</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">710</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.61 2.57 2.56 2.54 2.47 2.16 1.95 1.93 1.82 1.80 1.78 1.51 1.40 1.37 1.27 1.27 1.25 1.22 1.21 1.20 1.19 1.14 1.11 1.08 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:x P:x P:z P:y P:z P:x P:y P:x P:y P:y P:z P:z P:y P:x P:x P:y P:z P:y P:x P:z P:y P:x P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">60 17 41 23 1 21 48 49 49 67 15 14 71 51 24 18 17 50 52 56 56 59 6 9 23 42</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">711</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">3.09 3.05 2.74 2.62 2.45 2.34 2.31 1.93 1.92 1.86 1.84 1.63 1.51 1.49 1.48 1.45 1.43 1.30 1.27 1.23 1.15 1.14 1.13 1.10 1.07 1.03 1.02 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:x P:y P:x P:z P:y P:z P:y P:y P:y P:y P:z P:x P:x P:x P:z P:z P:x P:y P:y P:x P:y D:xy P:z P:z P:z P:y P:y P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">29 7 8 3 51 15 6 67 28 40 64 20 27 18 38 18 3 13 62 11 11 82 32 72 9 63 8 27 58 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O O O O O O O O O O O O O O Nb O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-7.015</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">712</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">4.59 2.70 2.67 2.49 2.39 2.29 2.29 1.94 1.93 1.83 1.74 1.71 1.68 1.68 1.58 1.47 1.27 1.19 1.09 1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:x P:y P:y P:x P:z P:y P:y P:x P:x P:z P:x P:z P:z P:z P:y P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">17 59 16 52 48 35 13 37 23 10 56 46 53 69 46 60 71 60 50 18 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.997</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">713</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.17 2.94 2.57 2.37 2.08 2.07 1.98 1.81 1.67 1.63 1.47 1.45 1.42 1.36 1.33 1.32 1.28 1.25 1.19 1.17 1.08 1.08 1.04 1.04 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:y P:x P:z P:y P:z P:x P:x P:x P:x P:z P:z P:x P:x P:y P:y P:z P:z P:y P:y P:z P:z P:x P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">72 32 30 29 28 3 13 11 64 12 7 69 24 59 38 8 19 60 40 18 43 46 3 34 68 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.974</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">714</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.71 4.10 4.05 4.03 3.25 3.07 3.05 2.93 2.50 2.43 2.15 2.10 1.90 1.88 1.87 1.85 1.41 1.39 1.30 1.23 1.22 1.11 1.08 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:x P:y P:z P:z P:x P:y P:z P:z P:z P:z P:x P:z P:x P:x P:x P:y P:y P:z P:z P:x P:y P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">33 64 22 62 7 70 58 72 64 8 51 14 9 33 7 9 24 33 19 26 24 6 70 26 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.946</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">715</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.20 5.59 3.30 2.87 2.81 2.73 2.67 2.47 2.37 1.98 1.82 1.49 1.37 1.37 1.26 1.25 1.23 1.19 1.11 1.07 1.07 1.06 1.05 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:y P:y P:y P:y P:z P:z P:z P:z P:x P:z P:z P:z P:y P:x P:y D:yz D:yz P:z P:z P:z P:z P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">17 23 13 10 70 55 33 57 49 65 35 16 46 16 52 40 96 93 1 41 43 72 30 41 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O Nb Nb O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">716</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.15 4.45 3.22 2.72 2.31 2.31 2.02 2.00 1.95 1.88 1.86 1.84 1.69 1.65 1.61 1.40 1.40 1.39 1.37 1.28 1.26 1.10 1.08 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:z P:x P:z P:z P:z P:z P:z P:y P:z P:y P:y P:z P:y P:z P:y P:x P:z P:x P:z P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">40 38 13 32 16 33 69 45 17 30 72 31 65 35 23 53 42 3 20 13 12 37 24 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.905</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">717</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.63 3.91 3.63 2.87 2.29 2.23 2.15 2.02 2.00 1.91 1.90 1.87 1.84 1.69 1.56 1.49 1.47 1.45 1.44 1.37 1.25 1.24 1.11 1.10 1.06 1.06 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:x P:x P:z P:z P:x P:x P:y P:x P:y P:y P:x P:z P:x P:y P:y P:y P:z P:z P:z P:y P:z P:y P:z P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">35 43 65 45 72 55 50 9 43 8 71 1 17 33 30 23 6 22 30 14 64 39 67 33 50 57 14 13</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">718</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">7.37 4.64 3.81 3.31 3.13 2.62 2.59 2.43 2.01 1.92 1.88 1.71 1.59 1.54 1.51 1.51 1.48 1.25 1.23 1.20 1.15 1.12 1.10 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:z P:x P:z P:y P:z P:y P:x P:z P:y P:z P:z P:x P:y P:z D:z2 P:z P:y P:z D:z2 P:y P:z P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">7 4 24 24 9 8 62 6 15 42 72 62 22 14 7 92 68 64 19 75 4 51 9 45 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O Nb O O O Nb O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.870</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">719</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">3.30 3.27 2.88 2.84 2.75 2.10 2.06 2.05 2.00 1.83 1.76 1.73 1.68 1.62 1.56 1.46 1.30 1.29 1.29 1.20 1.19 1.18 1.14 1.12 1.08 1.05 1.04 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:x P:y P:z P:x P:y P:y P:x P:x P:x P:y P:z P:y P:z P:x P:y P:y P:x P:y P:z P:x P:y P:z P:y P:x P:x P:y P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">13 70 35 45 39 23 30 26 17 1 67 6 29 34 20 34 50 55 69 38 9 3 18 29 56 14 32 13 64</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">720</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.71 3.73 3.47 3.21 3.00 2.72 2.31 2.31 2.25 2.24 2.22 2.07 1.76 1.63 1.63 1.61 1.59 1.55 1.53 1.52 1.30 1.22 1.16 1.13 1.12 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:y P:z P:y P:x P:y P:x P:z P:x P:y P:z P:y P:x P:x P:y P:x P:x P:y P:z P:z P:z P:x P:z P:z P:x P:z D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">10 55 55 70 57 1 1 1 25 62 8 24 23 50 25 7 8 47 35 7 34 55 61 50 5 52 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">721</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.41 4.88 4.78 3.43 3.34 2.36 2.34 2.30 2.17 1.89 1.74 1.58 1.46 1.40 1.37 1.37 1.36 1.34 1.27 1.20 1.17 1.13 1.12 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:z P:z P:z P:x P:x P:x P:z P:x P:y P:z P:x P:z P:y P:x P:y P:x P:x P:y P:y P:x P:z P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">40 13 34 18 40 71 41 45 38 67 67 21 65 40 13 34 29 35 37 69 12 35 18 23 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.813</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">722</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">6.44 4.91 4.13 3.80 3.13 2.38 2.35 2.32 2.25 2.07 1.95 1.89 1.76 1.58 1.57 1.50 1.49 1.46 1.33 1.32 1.29 1.27 1.09 1.08 1.08 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:z P:z P:z P:z P:z P:z P:y P:z P:y P:y P:z P:z P:x P:z P:x P:x P:x P:x P:y P:z P:x P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">1 46 41 60 23 17 71 10 49 52 41 45 18 13 48 26 10 17 16 70 56 36 55 21 25 43</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.810</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">723</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">5.13 4.22 3.79 2.48 2.26 2.18 1.89 1.84 1.83 1.82 1.81 1.74 1.62 1.61 1.60 1.58 1.51 1.44 1.42 1.40 1.25 1.12 1.11 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:y P:x P:x P:y P:y P:z P:y P:y P:y P:x P:x P:y P:z P:y P:y P:x P:z P:y P:x P:x P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">1 24 21 57 67 10 45 43 18 57 17 29 66 1 13 46 45 67 45 41 20 8 35 7</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">724</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">9.35 7.47 5.08 4.04 3.81 3.24 2.66 2.57 2.42 2.40 1.75 1.57 1.50 1.50 1.46 1.37 1.23 1.23 1.09 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:x P:z P:z P:x P:x P:y P:z P:z P:z P:z P:z P:z P:z P:y P:z P:z P:x P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">16 18 18 34 38 63 18 30 40 12 28 3 13 43 40 66 20 3 30 17 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">725</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.65 4.30 3.70 3.46 3.33 2.93 2.48 2.23 2.19 2.05 1.59 1.58 1.46 1.44 1.40 1.29 1.27 1.24 1.23 1.17 1.16 1.14 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:x P:x P:x P:z P:x P:y P:x P:x P:z P:x P:z P:y P:y P:x P:x P:y P:x P:z P:z P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">26 8 1 41 55 17 23 55 25 50 21 17 7 21 70 49 29 45 14 30 25 52 65</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.755</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">726</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">7.93 7.47 7.42 6.95 6.38 3.89 3.04 3.00 2.68 2.56 2.10 1.75 1.63 1.61 1.41 1.34 1.30 1.19 1.17 1.15 1.10 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:y P:y P:y P:z P:z P:x P:y P:y P:y P:z P:z P:y P:x D:z2 P:y P:y P:x P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">6 8 44 4 62 4 24 8 22 24 29 7 33 14 11 75 72 11 17 68 14 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O Nb O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.716</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">727</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">10.21 7.02 4.26 3.45 2.74 2.58 2.57 2.34 2.32 2.32 1.90 1.85 1.76 1.42 1.33 1.16 1.13 1.09 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:x P:x P:y P:x P:x P:z P:x P:x P:z P:y P:y P:x P:x P:y P:y P:y P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">25 1 6 6 10 8 57 34 72 7 22 17 41 20 72 26 18 23 72 41</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">728</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">4.48 4.05 3.96 2.82 2.74 2.13 2.12 1.94 1.78 1.71 1.64 1.59 1.48 1.40 1.40 1.38 1.34 1.28 1.27 1.27 1.19 1.17 1.13 1.12 1.09 1.05 1.05 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:y P:y P:y P:x P:y P:z P:x P:z P:x P:y P:y P:x P:z P:x P:x P:y P:x P:y P:y P:z P:z P:x P:x P:z P:y P:z P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">27 2 8 61 44 7 1 68 9 11 22 47 58 50 25 19 45 9 63 35 11 39 34 42 14 19 15 51 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.677</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">729</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">3.46 2.73 2.24 2.22 2.19 2.17 2.06 2.06 2.05 2.02 1.95 1.95 1.91 1.76 1.67 1.60 1.58 1.39 1.37 1.33 1.32 1.30 1.22 1.20 1.19 1.18 1.17 1.14 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:x P:x P:x P:z P:x P:y P:y P:y P:z P:x P:z P:x P:x P:z P:z P:y P:x P:y P:y P:x P:x P:x P:y P:z P:x P:z P:z P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">63 18 26 8 25 18 63 59 14 49 41 6 41 50 49 41 57 7 23 52 1 34 6 54 70 34 39 16 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">730</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.36 3.45 3.18 2.81 2.56 2.32 2.18 2.13 1.79 1.75 1.73 1.66 1.51 1.41 1.40 1.39 1.32 1.29 1.25 1.20 1.16 1.12 1.11 1.11 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:y P:x P:y P:y P:z P:y P:x P:y P:y P:y P:x P:y P:z P:x P:x P:z P:y P:x P:y P:x P:y P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">18 63 63 27 29 72 38 9 40 13 72 18 67 66 54 13 58 2 64 69 22 44 19 8 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.647</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">731</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">5.11 3.04 2.71 2.55 2.22 2.19 2.12 2.00 1.87 1.81 1.73 1.62 1.61 1.55 1.55 1.53 1.52 1.52 1.45 1.44 1.37 1.13 1.12 1.11 1.11 1.11 1.06 1.05 1.04 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">P:x P:y P:x P:z P:x P:y P:y P:z P:z P:z P:y P:y P:x P:z P:y P:z P:z P:z P:y P:z P:x P:y P:y P:x P:y P:x P:y P:x P:x P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">49 5 31 52 39 60 65 61 10 30 12 71 65 57 40 55 34 1 56 65 23 37 1 55 54 34 23 48 32 69 23 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">732</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">4.35 4.26 4.07 3.96 3.92 2.85 2.47 2.35 2.34 2.30 1.99 1.96 1.85 1.57 1.50 1.47 1.46 1.44 1.40 1.32 1.31 1.23 1.22 1.10 1.09 1.07 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:y P:x P:x P:x P:y P:z P:x P:x P:y P:y P:x P:z P:z P:x P:x P:x P:z P:y P:x P:x P:y P:y P:x P:z P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">12 23 71 17 20 34 25 35 39 18 13 61 43 57 61 46 10 49 8 36 60 5 34 71 59 35 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.603</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">733</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">3.50 2.57 2.45 2.35 2.24 2.14 2.06 2.02 2.00 1.97 1.96 1.90 1.89 1.88 1.87 1.72 1.69 1.68 1.46 1.41 1.39 1.32 1.27 1.09 1.07 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:x P:y P:z P:y P:y P:x P:x P:z P:y P:x P:y P:y P:z P:x P:y P:x P:y P:y P:z P:z P:z P:x P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">61 17 39 55 25 57 12 49 59 1 39 12 21 54 37 59 29 47 65 50 16 68 41 40 40 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.591</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">734</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">5.41 4.36 3.29 2.74 2.52 2.47 2.41 2.14 2.01 1.99 1.95 1.89 1.56 1.54 1.48 1.40 1.29 1.28 1.17 1.15 1.12 1.11 1.06 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:x P:x P:x P:x P:y P:y P:y P:x P:z P:x P:x P:z P:x P:z P:x P:z P:y P:y P:y P:y P:z P:z P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">54 65 40 31 13 63 13 38 53 66 32 12 40 29 32 49 16 3 32 40 46 46 43 68 60 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.565</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">735</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">6.10 3.78 3.77 3.53 3.35 3.34 3.17 2.53 2.41 2.18 1.83 1.70 1.59 1.56 1.56 1.54 1.47 1.40 1.27 1.19 1.14 1.13 1.11 1.11 1.07 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:z P:y P:x P:z P:z P:y P:z P:z P:z P:y P:y P:z P:y P:z P:y P:y P:x P:y P:x P:x P:x P:z P:y P:x P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">68 29 70 7 24 72 4 44 8 44 64 50 7 54 12 8 6 62 68 3 22 33 46 4 11 24 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.554</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">736</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.62 6.21 5.27 5.16 3.95 2.86 2.85 2.78 2.70 2.67 2.44 2.27 2.24 1.99 1.94 1.78 1.66 1.54 1.42 1.41 1.20 1.14 1.05 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:y P:y P:y P:z P:x P:z P:x P:x P:x P:x P:x P:x P:y P:z P:x P:x P:y P:x P:z P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">68 51 24 70 42 62 22 8 8 24 44 4 26 27 27 42 9 62 2 2 4 68 51 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.529</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">737</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.60 4.26 3.46 3.21 3.07 2.70 2.51 2.26 2.11 2.03 1.86 1.73 1.67 1.66 1.62 1.61 1.54 1.40 1.36 1.35 1.32 1.23 1.20 1.17 1.14 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:x P:x P:y P:z P:z P:x P:x P:y P:y P:y P:y P:x P:x P:y P:y P:y P:x P:z P:y P:y P:y P:y P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">27 14 42 4 42 68 64 11 6 22 64 19 2 26 2 72 70 68 41 9 29 8 42 3 34 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">738</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.57 3.86 3.76 3.58 3.07 2.81 2.57 2.50 2.03 1.89 1.79 1.74 1.71 1.71 1.70 1.68 1.55 1.50 1.33 1.33 1.29 1.27 1.23 1.16 1.10 1.09 1.09 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:z P:y P:y P:x P:z P:z P:x P:z P:x P:y P:y P:z P:y P:x P:x P:y P:y P:y P:x P:x P:z P:z P:z P:x P:z P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">43 34 35 46 70 18 16 63 63 40 29 5 55 39 71 46 25 30 71 49 45 65 66 40 34 12 29 35</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">739</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">8.52 7.04 5.22 3.96 3.47 3.35 3.14 2.99 2.35 2.06 2.00 1.92 1.81 1.54 1.52 1.49 1.48 1.43 1.37 1.35 1.21 1.20 1.18 1.18 1.16 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:z P:x P:z P:x P:z P:z P:y P:z P:z P:z P:z P:x P:y P:z P:z P:z P:z P:y P:y P:y P:y P:z P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">70 41 26 55 55 49 10 41 25 39 34 50 39 44 27 1 23 43 39 56 50 8 66 22 17 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.469</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">740</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">5.35 4.55 3.55 3.54 3.42 3.22 3.18 2.69 2.69 2.51 2.40 2.29 2.15 2.14 2.13 2.03 1.88 1.83 1.80 1.77 1.67 1.45 1.42 1.42 1.37 1.28 1.24 1.22 1.09 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:z P:x P:y P:x P:z P:y P:x P:z P:z P:x P:z P:z P:x P:x P:x P:z P:y P:z P:x P:z P:z P:y P:z P:y P:z P:z P:y P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">57 49 41 71 39 47 55 61 52 26 36 21 5 47 60 10 60 49 17 70 39 43 48 45 46 61 71 36 36 21</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">741</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">11.98 7.78 3.35 3.31 3.20 2.65 2.49 2.18 1.89 1.76 1.76 1.61 1.59 1.53 1.51 1.47 1.46 1.31 1.17 1.16 1.13 1.11 1.10 1.07 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:x P:y P:y P:y P:y P:x P:z P:z P:z P:z P:y P:z P:x P:x P:z P:x P:x P:y P:y P:z P:x P:z P:x P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">29 66 72 65 20 63 38 12 43 13 40 20 34 65 66 16 18 63 13 29 66 31 38 46 53</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.438</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">742</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">7.12 6.49 6.41 5.61 4.35 3.30 3.09 3.00 2.52 2.45 2.11 2.05 1.95 1.65 1.65 1.48 1.41 1.28 1.22 1.20 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:y P:z P:y P:y P:y P:z P:z P:z P:y P:z P:x P:z P:x P:y P:z P:y P:y P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">34 71 45 35 54 65 12 71 31 53 46 41 38 35 20 30 16 38 46 3 37</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.427</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">743</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">4.86 4.47 3.91 3.37 3.01 2.63 2.47 2.03 1.80 1.79 1.65 1.58 1.52 1.39 1.35 1.23 1.22 1.19 1.17 1.15 1.11 1.08 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:x P:x P:y P:z P:y P:z P:z P:z P:x P:x P:y P:z P:x P:x P:z P:y P:z P:x P:y P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">72 41 29 71 38 66 61 57 43 34 72 29 36 46 49 54 5 62 20 45 51 31 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.397</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">744</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">9.13 6.16 4.72 3.67 3.36 3.13 2.79 2.39 2.24 2.14 2.11 1.91 1.89 1.83 1.72 1.69 1.64 1.56 1.48 1.42 1.41 1.39 1.10 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:z P:y P:z P:z P:x P:z P:z P:z P:z P:x P:x P:y P:y P:y P:x P:z P:x P:y P:z P:y P:z P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">41 49 35 61 47 71 25 57 34 10 35 45 72 55 41 60 23 52 29 17 48 39 45 39</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.383</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">745</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.23 5.06 3.75 3.72 3.00 2.73 2.65 2.58 2.38 2.33 2.18 1.90 1.83 1.77 1.73 1.73 1.50 1.50 1.47 1.33 1.29 1.28 1.25 1.16 1.10 1.07 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:y P:x P:z P:y P:z P:y P:z P:x P:y P:z P:x P:z P:x P:z P:z P:z P:x P:x P:y P:z P:x P:x P:x P:y P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">29 26 19 62 2 26 70 67 4 67 11 27 24 42 12 2 65 51 14 4 9 70 62 3 6 31 66 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.372</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">746</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">11.15 8.50 5.67 4.43 3.71 3.08 2.23 1.92 1.76 1.57 1.40 1.37 1.35 1.35 1.31 1.25 1.25 1.24 1.21 1.21 1.15 1.11 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:y P:x P:x P:z P:x P:y P:z P:z P:z P:z P:z P:z P:y P:x P:y P:z P:x P:x P:z P:y P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">35 71 35 12 41 72 34 54 37 61 50 71 41 34 34 45 6 37 65 50 31 26 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.342</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">747</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.06 5.32 4.65 4.03 3.76 3.60 3.11 2.87 2.72 2.32 2.10 2.01 1.71 1.67 1.64 1.60 1.36 1.35 1.35 1.31 1.25 1.21 1.19 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:z P:z P:z P:z P:z P:x P:y P:y P:z P:z P:y P:y P:x P:z P:z P:y P:z P:x P:x P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">34 45 63 12 38 31 54 41 34 65 65 13 16 35 71 40 43 72 16 30 3 53 30 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.332</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">748</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">6.29 5.74 4.51 3.12 2.76 2.72 2.58 2.55 2.38 2.31 2.12 2.01 1.99 1.98 1.70 1.62 1.58 1.52 1.42 1.33 1.28 1.28 1.26 1.26 1.25 1.24 1.23 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:z P:y P:x P:y P:y P:y P:y P:y P:z P:z P:z P:z P:x P:z P:z P:y P:y P:x P:z P:x P:z P:x P:y P:y P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">6 67 72 34 29 26 70 22 33 33 4 44 26 67 54 14 34 55 70 12 52 43 64 64 71 68 72 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.313</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">749</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">14.90 7.29 6.02 4.08 3.95 2.60 2.27 2.20 2.19 2.13 1.97 1.97 1.95 1.81 1.67 1.57 1.39 1.37 1.13 1.09 1.09 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:y P:z P:z P:x P:z P:x P:y P:x P:x P:z P:x P:x P:x P:x P:z P:z P:x P:z P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">26 70 26 67 70 4 51 6 42 6 22 68 14 22 19 7 2 60 68 29 44 68</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.282</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">750</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">10.07 10.07 8.27 4.13 3.47 2.91 2.70 2.42 2.31 2.24 2.23 2.11 2.01 1.99 1.88 1.83 1.73 1.71 1.68 1.62 1.58 1.41 1.33 1.30 1.22 1.15 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:y P:x P:x P:y P:y P:z P:z P:y P:z P:y P:y P:z P:z P:y P:y P:y P:z P:y P:y P:x P:z D:yz P:z D:yz P:y D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">5 59 47 52 47 36 21 56 10 52 52 61 57 39 5 57 70 26 17 60 25 47 95 60 91 23 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O Nb O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.272</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">751</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.14 5.83 5.39 4.35 3.94 3.21 3.06 2.95 2.68 2.56 2.47 2.33 2.26 2.15 1.69 1.52 1.41 1.27 1.22 1.18 1.08 1.08 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:z P:y P:z P:x P:x P:x P:z P:z P:z P:z P:z P:y P:y P:x P:x P:x P:z P:y P:x P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">6 44 22 64 27 42 37 31 4 11 42 7 67 62 24 58 32 51 51 37 62 67 4 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.236</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">752</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">5.15 4.44 4.34 3.60 3.58 2.95 2.34 2.31 2.22 2.10 2.04 2.00 1.99 1.78 1.77 1.74 1.66 1.60 1.57 1.54 1.50 1.49 1.40 1.37 1.36 1.22 1.16 1.15 1.13 1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:x P:x P:x P:z P:y P:z P:x P:y P:y P:z P:x P:x P:y P:x P:y P:x P:z P:z P:y P:x P:y P:z P:x P:x P:z P:z P:z P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">37 32 31 30 30 65 53 37 63 44 3 38 32 29 38 4 20 22 31 35 64 31 13 54 32 69 67 6 42 40 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.229</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">753</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.31 4.69 3.85 3.85 3.48 3.32 3.08 2.95 2.92 2.73 2.40 2.37 2.18 1.95 1.54 1.54 1.47 1.43 1.38 1.35 1.34 1.34 1.31 1.30 1.24 1.12 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:z P:x P:z P:x P:y P:x P:z P:x P:y P:x P:y P:z P:z P:x P:x P:z P:z P:x P:x P:y P:y P:y P:z P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">11 4 62 9 4 51 19 51 27 2 9 44 2 42 6 44 14 57 7 24 9 64 56 68 14 39 15 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">754</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">7.38 6.46 6.40 4.17 3.89 3.84 3.22 3.16 3.11 2.97 1.93 1.89 1.82 1.66 1.61 1.57 1.50 1.40 1.38 1.19 1.18 1.07 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:x P:y P:z P:x P:z P:y P:y P:x P:y P:y P:y P:z P:z P:x P:x P:x P:z P:x P:z P:z P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">52 21 39 56 59 5 57 25 11 23 59 57 2 51 46 61 26 49 48 17 60 17 70 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">755</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">5.49 4.93 4.92 4.61 3.72 3.12 3.00 2.98 2.93 2.85 2.74 2.74 2.50 2.49 2.12 2.06 1.91 1.90 1.86 1.54 1.46 1.34 1.31 1.20 1.19 1.17 1.16 1.13 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">P:z P:x P:z P:y P:y P:y P:y P:x P:y P:x P:y P:y P:z P:x P:y P:y P:x P:x P:x P:y P:x P:x P:x P:z P:x P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">21 21 60 10 46 52 71 52 17 46 5 56 36 56 49 23 48 49 47 25 10 61 60 25 23 17 39 60 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.178</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">756</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">6.62 6.46 5.08 4.32 3.32 2.70 2.52 2.35 2.11 1.97 1.63 1.62 1.59 1.56 1.49 1.42 1.36 1.36 1.33 1.27 1.27 1.25 1.20 1.17 1.09 1.08 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:y P:z P:z P:y P:z P:y P:z P:x P:y P:z P:y P:z P:y P:x P:z P:x P:y P:z P:y P:x P:x P:z P:x P:y P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">20 30 3 32 16 9 40 51 20 37 66 42 53 11 30 30 14 52 21 7 62 69 14 13 69 22 32 66</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.175</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">757</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">3.88 3.18 3.08 3.02 3.01 2.95 2.74 2.70 2.31 1.98 1.97 1.80 1.77 1.75 1.73 1.72 1.69 1.64 1.57 1.48 1.35 1.33 1.29 1.28 1.24 1.22 1.11 1.09 1.06 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:z P:y P:y P:y P:y P:y P:x P:y P:z P:z P:x P:y P:z P:y P:z P:z P:x P:y P:y P:x P:y P:z P:x P:x P:y P:x P:y P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">3 69 11 2 30 16 20 42 51 15 22 19 9 66 20 53 62 40 54 27 65 58 13 12 14 44 37 68 31 53</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">758</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">4.92 3.70 3.57 3.54 3.36 3.14 3.10 2.70 2.67 2.58 2.48 2.43 1.95 1.94 1.84 1.83 1.81 1.75 1.72 1.71 1.69 1.50 1.39 1.31 1.29 1.21 1.21 1.16 1.11 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">P:y P:x P:x P:x P:y P:x P:y P:y P:z P:y P:z P:x P:y P:x P:z P:y P:y P:z P:z P:y P:x P:y P:y P:y P:z P:z P:x P:x P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">65 69 31 37 54 38 12 63 32 69 38 40 38 65 22 13 53 69 20 66 30 11 14 2 35 65 4 45 27 58 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">759</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.50 7.48 6.05 5.08 4.08 3.96 3.16 3.15 2.83 2.29 2.17 2.00 1.99 1.96 1.92 1.87 1.78 1.69 1.64 1.64 1.60 1.54 1.38 1.25 1.07 1.05 1.04 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:z P:z P:z P:x P:x P:y P:y P:z P:x P:y P:z P:y P:x P:y P:x P:x P:x P:z P:z P:y P:z P:y P:z P:y P:z P:x D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">14 64 9 14 51 4 51 15 19 15 6 51 2 9 7 11 42 7 11 2 58 67 22 15 64 68 6 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">760</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">10.92 7.46 7.36 5.09 4.51 4.13 3.96 3.70 3.21 2.34 2.25 2.25 2.10 1.81 1.73 1.59 1.47 1.47 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:y P:z P:x P:z P:y P:y P:y P:z P:x P:x P:x P:x P:z P:y P:z P:x P:y P:x P:z P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">49 48 57 39 10 56 25 57 21 56 26 23 5 21 60 59 23 47 49 61 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.105</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">761</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">8.30 5.89 5.60 5.44 4.69 4.54 3.81 3.55 3.40 3.38 3.08 2.55 2.44 1.92 1.88 1.86 1.59 1.45 1.37 1.12 1.12 1.07 1.06 1.03 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:y P:z P:z P:z P:y P:z P:y P:y P:y P:y P:x P:z P:z P:y P:y P:z P:x P:y P:y D:xy P:z P:y P:x P:z P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">20 28 38 65 40 12 32 69 63 12 13 3 37 31 16 31 12 66 30 78 16 3 63 45 37 35 28</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O Nb O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.097</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">762</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.07 7.97 7.90 6.03 5.90 5.90 4.74 4.36 3.02 2.68 2.50 2.29 2.00 1.85 1.34 1.26 1.21 1.21 1.14 1.14 1.11 1.04 1.03 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:z P:x P:z P:z P:z P:z P:y P:x P:x P:y P:y P:x P:y P:z P:x P:x P:x P:z P:z P:x P:z P:x P:y P:y D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">22 15 42 58 4 11 62 58 4 2 42 62 7 15 24 51 14 68 14 42 2 7 6 58 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.068</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">763</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.49 5.30 4.82 4.01 4.00 3.68 3.67 2.99 2.87 2.65 2.02 1.98 1.88 1.77 1.75 1.57 1.55 1.51 1.24 1.18 1.17 1.13 1.11 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:x P:x P:y P:z P:x P:y P:y P:x P:z P:z P:y P:x P:x P:z P:x P:x P:z P:x P:z P:z P:y P:x P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">60 57 57 21 38 3 48 59 60 25 49 23 17 10 16 36 52 25 5 39 23 12 17 40</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">764</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">7.66 4.82 4.65 3.89 3.85 3.84 3.63 3.50 2.73 2.53 2.52 1.79 1.79 1.72 1.68 1.68 1.65 1.63 1.62 1.54 1.47 1.47 1.31 1.16 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">P:y P:y P:x P:z P:y P:x P:y P:y P:x P:y P:y P:x P:x P:y P:x P:z P:x P:y P:y P:z P:z P:z P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">4 7 64 62 9 9 62 64 60 15 24 51 38 57 57 24 14 3 48 44 64 58 59 51 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.038</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">765</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">7.53 6.39 4.82 2.83 2.69 2.66 2.45 2.25 1.99 1.79 1.75 1.68 1.64 1.64 1.63 1.62 1.61 1.59 1.52 1.42 1.41 1.39 1.31 1.25 1.17 1.11 1.09 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:x P:y P:x P:y P:x P:z P:x P:y P:x P:y P:z P:x P:y P:x P:y P:y P:y P:x P:x P:y P:x P:y P:x P:y P:y P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">38 3 16 4 12 28 13 62 40 32 38 60 35 28 7 64 10 64 3 48 9 9 59 57 15 24 38 62</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-6.019</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">766</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">8.82 4.34 3.97 3.67 2.75 2.62 2.54 2.27 2.26 2.07 2.05 2.03 1.90 1.82 1.76 1.65 1.61 1.59 1.56 1.44 1.39 1.34 1.33 1.29 1.28 1.25 1.16 1.16 1.14 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">P:y P:z P:y P:y P:y P:y P:z P:x P:y P:z P:z P:z P:z P:x P:x P:x P:y P:x P:z P:x P:y P:z P:y P:x P:x P:x P:x P:y P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">10 25 25 17 61 5 5 44 48 57 61 10 52 40 36 21 1 17 39 25 39 47 55 23 61 55 5 62 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.998</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">767</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">10.62 4.35 4.33 3.60 3.31 3.13 3.07 2.96 2.77 2.62 2.13 2.09 2.06 1.98 1.96 1.80 1.58 1.54 1.37 1.27 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:x P:x P:y P:x P:x P:z P:x P:z P:y P:x P:y P:z P:z P:y P:z P:z P:y P:y P:y P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">44 27 62 8 7 2 24 4 24 22 51 25 14 7 62 11 10 23 11 63 16</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.988</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">768</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">7.51 6.83 6.11 5.45 3.97 3.34 2.89 2.82 2.55 2.35 2.30 2.09 2.06 1.99 1.97 1.85 1.84 1.75 1.46 1.26 1.26 1.23 1.14 1.09 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:z P:y P:x P:z P:y P:x P:z P:z P:x P:z P:y P:x P:x P:y P:y P:x P:y P:z P:y P:x P:z P:x P:y P:x P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">16 63 40 37 54 13 30 63 44 31 18 63 16 16 53 45 24 38 65 8 4 54 37 65 27 24</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.955</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">769</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">7.51 7.22 7.05 6.76 5.23 4.61 4.32 3.35 3.35 3.33 3.11 2.96 2.94 2.76 2.50 1.90 1.84 1.59 1.58 1.42 1.27 1.26 1.17 1.16 1.16 1.09 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">P:x P:y P:z P:x P:x P:z P:y P:y P:x P:x P:x P:x P:x P:y P:y P:y P:y P:z P:z P:y P:y P:y P:z P:z P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">23 25 56 56 10 48 10 23 59 25 61 52 39 49 39 59 56 59 57 48 36 5 17 1 39 47 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.931</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">770</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">14.81 9.81 8.14 7.16 5.96 5.78 4.50 4.09 3.63 3.57 3.19 3.17 2.70 2.30 2.07 1.10 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:y P:y P:x P:x P:z P:z P:y P:x P:y P:x P:x P:x P:z P:y P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">48 1 23 17 1 1 57 47 60 17 5 10 57 47 36 57 36 56</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.903</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">771</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">15.97 7.21 7.10 6.11 5.55 4.47 3.30 3.28 2.91 2.89 2.49 2.28 2.01 1.94 1.78 1.76 1.71 1.68 1.52 1.45 1.42</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">P:z P:y P:y P:z P:y P:z P:z P:y P:x P:z P:y P:x P:x P:y P:x P:x P:y P:x P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">8 24 15 2 7 58 62 8 58 7 11 4 62 58 7 64 4 15 40 69 11</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.901</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">772</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">12.93 8.86 8.07 6.54 6.26 5.66 4.45 4.24 3.54 3.53 2.98 2.40 1.61 1.47 1.16 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">P:z P:x P:x P:y P:x P:x P:y P:z P:z P:z P:y P:z P:z P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">18 13 40 18 28 69 3 28 31 38 38 69 8 38 37 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.897</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">773</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">9.25 7.79 7.69 5.67 4.97 4.65 4.57 3.88 3.70 3.61 2.57 2.34 2.12 2.11 2.10 1.88 1.72 1.71 1.64 1.38 1.37 1.10 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:x P:x P:x P:x P:y P:y P:x P:y P:x P:z P:x P:y P:z P:y P:z P:x P:y P:y P:x P:x P:x P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">28 63 16 65 40 18 53 28 69 13 32 13 32 54 69 37 30 53 13 40 12 66 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">774</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">8.55 4.84 4.41 4.20 3.80 3.67 3.59 3.36 2.81 2.72 2.56 2.53 2.27 2.07 2.04 2.00 1.89 1.75 1.71 1.70 1.66 1.59 1.52 1.50 1.43 1.24 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:y P:x P:y P:y P:z P:x P:y P:y P:z P:z P:x P:y P:z P:z P:z P:x P:x P:y P:z P:y P:z P:y P:y P:y P:y P:y P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">44 27 42 4 22 19 64 19 44 17 58 36 62 24 9 23 15 62 36 22 27 27 9 7 68 6 14 48</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.871</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">775</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">12.23 11.80 8.10 7.18 6.46 5.07 3.97 3.44 3.33 3.13 2.93 2.43 2.25 2.10 1.55 1.42 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:z P:x P:x P:z P:x P:z P:z P:x P:y P:z P:x P:z P:z P:x P:x P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">1 10 23 17 36 5 59 56 1 48 59 56 36 47 60 56 57</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.860</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">776</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">11.47 11.29 11.03 6.77 6.76 5.05 3.88 3.68 3.50 2.69 2.42 2.35 2.18 1.42 1.20 1.13 1.10 1.04 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:x P:x P:x P:y P:x P:z P:y P:y P:z P:x P:y P:z P:z P:x P:x P:z P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">24 19 8 7 7 24 11 4 15 58 4 36 62 7 58 9 9 15 23 25</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">777</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">14.70 8.04 7.95 5.63 4.80 3.36 2.49 2.34 1.87 1.79 1.79 1.49 1.45 1.42 1.31 1.28 1.23 1.19 1.16 1.15 1.13 1.11 1.07 1.06 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:y P:y P:z P:y P:z P:x P:y P:x P:y P:z P:y P:y P:y P:x P:z P:z P:y P:y P:y P:y P:z P:z P:y P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">36 23 17 25 36 8 4 23 48 57 64 47 49 17 62 25 44 52 19 1 9 48 42 57 25 47</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.839</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">778</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.53 6.91 6.32 6.25 5.04 4.85 4.77 4.47 4.31 4.09 3.48 3.11 2.91 2.59 2.47 2.06 1.88 1.81 1.76 1.68 1.50 1.42 1.22 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">P:y P:z P:y P:z P:x P:x P:x P:z P:z P:z P:y P:x P:y P:y P:x P:y P:y P:z P:x P:x P:y P:z P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">16 18 18 37 53 69 16 13 32 28 40 18 32 53 40 63 13 53 31 32 54 69 16 3</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.817</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">779</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">13.01 9.99 9.30 8.93 7.25 5.11 4.92 3.63 3.24 3.18 2.98 2.41 2.35 1.92 1.60 1.38 1.38 1.20 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:x P:z P:y P:y P:y P:z P:x P:x P:z P:x P:y P:y P:x P:x P:y P:z P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">53 13 53 40 63 40 63 13 31 28 38 16 12 40 18 38 28 37 53</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.794</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">780</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">12.73 9.15 7.00 6.90 6.47 3.94 3.90 3.61 3.59 2.87 2.86 2.27 2.18 2.02 1.83 1.76 1.64 1.60 1.34 1.32 1.10 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:x P:z P:z P:x P:x P:y P:x P:y P:z P:y P:z P:z P:y P:z P:z P:x P:z P:y P:x P:z P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">25 39 48 39 10 47 56 25 5 49 49 10 5 59 47 17 44 23 48 19 52 59 36</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.781</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">781</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">15.12 9.64 6.28 4.98 4.95 4.51 4.13 4.12 3.47 2.70 2.34 2.20 2.17 2.07 1.85 1.77 1.63 1.46 1.35 1.35 1.34 1.15</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:x P:x P:y P:z P:z P:y P:y P:x P:x P:y P:x P:y P:x P:x P:z P:z P:z P:z P:y P:y P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">44 19 24 7 58 19 15 8 22 58 62 44 42 7 22 24 44 2 11 22 58 4</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.737</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">782</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">15.88 7.95 7.57 6.40 5.79 5.08 4.45 3.58 2.85 2.72 2.65 2.58 2.45 2.21 2.17 1.91 1.84 1.83 1.62 1.47 1.29 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:z P:x P:z P:z P:z P:y P:x P:y P:x P:z P:x P:z P:y P:y P:x P:y P:x P:z P:y P:y P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">63 65 65 28 12 16 69 32 28 37 31 31 65 28 53 40 63 16 38 31 16 40</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">783</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">12.62 12.11 8.37 6.15 4.53 4.39 3.92 3.25 3.23 2.89 2.25 2.20 2.10 2.09 1.93 1.78 1.46 1.28 1.22 1.15 1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">P:y P:z P:x P:z P:y P:y P:z P:y P:x P:z P:z P:z P:x P:x P:z P:z P:z P:y P:x P:x P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">56 48 56 21 47 10 5 52 5 25 59 1 36 60 57 56 36 39 57 39 47 17</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">784</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">12.95 7.77 5.59 4.82 4.59 3.87 3.62 3.48 3.44 3.42 3.32 2.75 2.28 2.15 1.94 1.84 1.82 1.64 1.44 1.43 1.34 1.24 1.23 1.15 1.11 1.07 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">P:z P:y P:z P:x P:y P:z P:z P:z P:z P:y P:z P:z P:x P:z P:z P:z P:y P:z P:x P:x P:y P:x P:x P:y P:y P:x P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">44 42 22 4 44 11 48 8 42 15 2 9 36 14 59 25 10 1 62 59 2 15 6 64 52 24 7 58</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">O O O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">785</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">14.43 7.84 4.69 4.18 3.96 3.93 3.51 3.38 3.16 2.59 2.49 2.49 1.87 1.81 1.79 1.79 1.34 1.29 1.25 1.15 1.15 1.10 1.07 1.03 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">P:x P:y P:z P:z P:z P:x P:z P:z P:z P:x P:y P:y P:x P:y P:z P:y P:z P:x P:y P:z P:x P:y P:x P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">36 56 60 59 48 59 25 1 44 56 10 36 60 42 56 60 22 57 52 17 4 1 52 48 59 44</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">O O O O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">786</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">22.17 12.54 8.37 6.55 4.16 4.07 3.62 3.39 2.58 2.44 2.11 1.97 1.92 1.89 1.78 1.75 1.74 1.60 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">P:y P:x P:y P:y P:x P:y P:x P:x P:z P:x P:y P:y P:y P:y P:z P:y P:z P:y P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">69 53 3 53 20 32 38 37 20 69 18 31 30 28 3 65 69 63 31</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.682</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">787</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">20.35 13.81 9.89 9.06 6.80 4.23 3.45 3.02 2.47 2.45 1.63 1.56 1.54 1.53 1.30 1.21 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:y P:x P:x P:x P:x P:y P:x P:z P:x P:y P:y P:y P:y P:z P:y P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">19 15 64 9 58 51 8 19 44 62 14 2 11 15 4 15 19</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">788</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">14.25 9.57 8.24 7.21 6.02 5.68 4.94 4.89 3.33 2.93 2.71 2.44 2.32 2.20 1.75 1.71 1.55 1.51 1.35 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">P:z P:z P:x P:z P:y P:z P:z P:z P:z P:z P:z P:z P:x P:z P:y P:y P:x P:x P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">28 63 16 37 32 69 32 18 31 53 30 20 30 13 28 16 28 31 69 30</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.649</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">789</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">14.29 9.54 7.90 6.64 6.06 4.61 4.31 3.77 3.60 3.59 3.44 3.42 2.41 2.37 2.23 2.20 1.71 1.52 1.45 1.38 1.30 1.17 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">P:z P:z P:x P:x P:z P:y P:y P:x P:z P:x P:y P:z P:z P:x P:z P:y P:z P:y P:z P:x P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">58 15 58 15 22 11 58 14 4 9 42 42 19 51 2 2 51 4 14 2 62 27 6</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">O O O O O O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">790</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="14">18.09 13.27 10.65 9.70 9.38 6.53 5.56 4.63 3.83 2.89 2.69 1.91 1.31 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="14">1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="14">P:z P:y P:x P:x P:z P:x P:x P:y P:y P:z P:y P:x P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="14"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="14">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="14">60 59 47 5 21 52 59 52 5 59 47 49 39 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="14">O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.472</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">791</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">16.24 11.14 11.07 10.70 9.55 9.26 8.22 3.20 2.82 2.06 1.67 1.59 1.37 1.33 1.28 1.19 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">P:z P:y P:x P:x P:z P:y P:z P:y P:y P:z P:z P:z P:y P:y P:z P:x P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">3 32 37 31 32 30 20 31 37 30 65 37 12 20 54 3 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-5.461</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">2.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">792</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">13.60 12.76 10.33 9.09 7.88 7.16 6.47 3.77 3.50 3.29 3.03 2.89 2.64 2.25 1.79 1.71 1.47 1.36</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">P:y P:z P:z P:y P:z P:x P:x P:z P:y P:z P:x P:x P:y P:z P:y P:y P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">2 64 9 11 51 9 14 11 14 14 64 51 64 42 9 22 27 2</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">O O O O O O O O O O O O O O O O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.257</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">793</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">10.41 10.40 9.56 7.05 5.90 5.71 4.85 3.55 2.48 2.32 1.89 1.75 1.62 1.48 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:z2 D:xy D:yz D:yz D:xz D:xz D:z2 D:x2-y2 D:yz P:y D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:yz D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">73 73 77 73 91 80 77 85 91 35 83 77 91 88 80 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">794</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">23.58 7.17 6.87 3.58 3.57 2.67 2.66 2.25 2.23 2.18 2.12 2.09 1.88 1.82 1.67 1.59 1.51 1.49 1.40 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:yz D:yz D:xy P:x D:yz D:xz D:yz D:yz D:x2-y2 D:xz D:xz D:z2 D:x2-y2 D:xy D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">85 80 81 88 76 85 88 26 80 80 77 88 83 85 76 76 76 80 81 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">795</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">9.48 9.19 7.67 6.26 4.91 4.36 3.90 3.42 2.85 2.73 2.17 2.01 1.90 1.88 1.33 1.21 1.19 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:z2 D:x2-y2 D:xy D:yz D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:z2 D:xy D:yz D:x2-y2 D:xy D:xz P:y P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">76 88 88 88 73 85 83 80 73 88 83 73 91 76 91 72 72 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-2.014</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">796</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">30.36 13.50 4.39 3.60 2.34 2.16 1.84 1.64 1.47 1.46 1.45 1.28 1.20 1.19 1.15 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 1 2 3 2 2 2 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:yz D:x2-y2 D:x2-y2 D:z2 D:z2 P:z D:xz D:yz D:x2-y2 D:xy D:xy D:z2 P:z P:z D:xy P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 3.340 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.00 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">80 80 91 77 80 55 77 80 73 80 85 76 39 61 91 55</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.929</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">797</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">26.06 11.01 4.15 3.79 3.31 2.97 2.20 2.01 1.98 1.88 1.88 1.74 1.61 1.47 1.21 1.19 1.11 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 2 1 2 2 1 2 2 2 2 2 2 3 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:xz D:z2 D:xz P:z D:yz D:yz P:x D:xy D:xy D:yz D:xy D:xy D:z2 D:xz D:x2-y2 D:xy D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">77 77 83 54 76 77 34 77 76 80 88 83 76 77 83 79 76 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.849</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">798</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">21.39 12.96 6.06 4.46 3.14 2.98 2.74 2.31 2.04 1.85 1.85 1.77 1.62 1.56 1.41 1.32 1.13</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 1 1 2 2 2 2 1 2 2 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:yz D:z2 D:yz D:x2-y2 D:x2-y2 P:z P:y D:xy D:xy D:z2 D:xy P:y D:z2 D:xz D:yz D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">76 76 80 76 77 27 6 76 77 77 75 67 81 77 81 76 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.804</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">799</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">40.48 5.94 3.05 2.65 2.45 2.29 2.21 1.76 1.73 1.50 1.45 1.43 1.40 1.31 1.27 1.24 1.15 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 1 2 1 3 1 2 2 2 2 2 1 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:xz D:yz P:z D:yz P:x D:xz P:x D:yz D:xy D:x2-y2 D:x2-y2 D:z2 P:z D:x2-y2 D:xz D:xy P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -9.150 3.340 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.80 0.80 1.33 0.80 1.33 0.00 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">80 77 61 76 49 80 41 94 76 76 77 80 55 94 76 81 41 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Nb Nb O Nb O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.749</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">800</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">11.82 8.73 8.21 7.87 5.03 4.29 3.31 2.95 2.21 1.74 1.72 1.55 1.25 1.10 1.04 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:yz D:x2-y2 D:x2-y2 D:xz D:x2-y2 D:xy D:x2-y2 D:yz D:x2-y2 D:xz D:xy D:xz D:xz P:z D:z2 D:xz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">77 80 77 80 91 73 76 76 73 77 80 91 76 45 77 73 61</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">801</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">38.80 4.51 3.91 3.06 2.79 2.40 2.40 2.39 2.25 1.53 1.37 1.34 1.33 1.05 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 1 1 2 2 1 2 3 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:xy D:yz D:xz D:yz D:xz P:x P:y D:x2-y2 D:yz P:y D:x2-y2 D:xy D:yz D:x2-y2 D:yz P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 3.340 -2.893 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.00 0.80 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">76 77 76 80 77 27 67 74 74 6 77 76 81 80 85 27</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.675</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">802</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">10.56 8.02 7.77 6.63 4.71 4.24 2.92 2.84 2.06 1.95 1.93 1.55 1.42 1.25 1.24 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:yz D:xy D:xz D:x2-y2 D:z2 D:xz D:z2 D:xz D:xy D:x2-y2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">81 85 80 77 77 80 76 81 83 76 91 81 94 88 80 54</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.579</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">803</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">13.04 9.04 8.39 4.28 3.74 3.04 3.02 2.36 2.31 2.05 1.90 1.51 1.39 1.38 1.35 1.30 1.27 1.22 1.12 1.10 1.08 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 3 2 1 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">D:xy D:x2-y2 D:x2-y2 D:xz D:yz D:x2-y2 P:x D:xz D:z2 D:xy D:xy D:yz D:yz D:x2-y2 D:xy D:xy D:yz P:y D:xz P:x D:xy D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.80 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">77 77 91 79 80 73 45 94 77 83 81 79 95 79 91 77 83 54 78 21 76 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">804</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.58 6.90 4.74 4.40 4.04 2.58 2.33 2.21 1.91 1.79 1.77 1.72 1.71 1.58 1.56 1.56 1.48 1.40 1.37 1.34 1.32 1.20 1.13 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xz D:yz D:x2-y2 D:xy D:xz D:xy D:x2-y2 D:yz D:xy P:x D:xz D:xy P:x D:x2-y2 D:yz D:xy D:z2 D:z2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">76 83 83 76 85 80 76 83 81 74 93 81 90 74 88 67 88 87 6 77 91 77 74 86 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.494</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">805</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">9.89 7.11 5.39 3.65 3.47 3.46 3.44 3.39 2.62 2.41 1.97 1.93 1.82 1.56 1.40 1.36 1.19 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:x2-y2 D:xz D:xz D:xz D:xz D:x2-y2 D:x2-y2 D:yz D:yz D:xz P:z D:z2 D:xy D:xy D:xz D:z2 P:y D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">96 91 93 94 80 91 90 93 91 79 48 81 96 83 77 77 56 83 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.458</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">806</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.86 5.79 4.79 4.68 3.45 2.87 2.21 2.11 1.93 1.86 1.83 1.77 1.72 1.71 1.70 1.54 1.54 1.50 1.49 1.38 1.37 1.20 1.14 1.10 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:x2-y2 D:xz D:xy D:yz D:x2-y2 D:xy D:z2 D:xz D:z2 P:z D:z2 D:xy D:yz D:x2-y2 D:xz D:yz D:x2-y2 D:z2 D:xz D:xz D:yz D:xy D:yz D:xy D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">96 83 87 95 90 92 92 84 81 48 83 89 81 89 95 92 84 75 77 91 87 74 74 78 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.444</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">807</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="13">18.42 9.20 8.95 6.29 3.96 3.64 3.64 2.80 1.76 1.54 1.49 1.41 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="13">2 2 2 2 2 2 1 2 1 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="13">D:yz D:xz D:xz D:yz D:x2-y2 D:yz P:x D:xz P:x D:yz P:y D:xy P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="13"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="13">0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="13">95 95 93 91 96 93 36 91 5 94 36 87 52</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="13">Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.424</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">808</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">10.28 5.91 4.29 3.46 3.43 3.41 3.26 3.19 2.98 2.76 2.52 2.39 2.30 2.17 1.71 1.69 1.34 1.32 1.20 1.19 1.17 1.13 1.13 1.13 1.12 1.12 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">D:xz D:xy D:xy D:x2-y2 D:xy D:z2 D:x2-y2 D:z2 D:z2 D:xy P:z D:yz D:xz D:yz D:xy D:z2 D:x2-y2 P:y D:xz D:xz D:yz D:yz D:xz D:xz D:xy P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">84 89 92 84 87 81 89 92 75 78 28 92 89 84 76 84 78 69 79 83 81 87 75 78 75 58 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.414</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">809</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">9.15 6.79 6.06 5.67 4.09 2.94 2.59 2.51 2.23 2.10 1.98 1.95 1.83 1.75 1.67 1.49 1.36 1.34 1.29 1.21 1.21 1.08 1.05 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 1 1 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:z2 D:x2-y2 D:yz D:xy P:y D:z2 D:x2-y2 D:yz D:xy D:xy P:x D:xz D:yz D:z2 D:xy D:yz D:yz D:x2-y2 P:x P:y P:x D:x2-y2 P:y D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">82 86 82 86 87 19 81 81 82 86 89 53 84 83 83 92 81 92 89 37 11 31 85 2 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">810</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">9.52 6.80 5.93 5.51 3.41 2.56 2.45 2.33 2.10 2.03 1.95 1.88 1.85 1.75 1.64 1.60 1.50 1.44 1.31 1.22 1.18 1.12 1.12 1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 2 1 2 2 2 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:z2 D:x2-y2 D:yz D:xy D:yz D:z2 D:xy P:x D:z2 D:xy D:xy D:x2-y2 D:yz P:y D:xz P:y D:yz D:xy D:x2-y2 D:xz P:x D:xz P:y D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">82 86 82 86 89 82 74 83 53 83 75 86 89 83 11 93 2 75 74 96 84 37 89 19 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">811</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">10.59 9.57 8.94 6.16 4.55 3.86 2.25 1.84 1.70 1.65 1.60 1.55 1.53 1.51 1.44 1.33 1.25 1.09 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 2 2 2 1 2 2 1 1 2 2 1 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:x2-y2 D:x2-y2 D:xz D:xz D:yz D:yz D:z2 P:z D:z2 D:x2-y2 P:x P:y D:xz D:xy P:x P:y D:x2-y2 P:z D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">91 96 93 91 93 91 83 48 73 73 52 56 83 89 21 71 90 21 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb O O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.318</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">812</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">13.75 11.27 7.97 2.84 2.63 2.58 2.58 1.95 1.84 1.84 1.79 1.77 1.60 1.56 1.51 1.48 1.32 1.30 1.20 1.13 1.10 1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">D:xz D:xz D:xy D:xy D:yz D:xz D:z2 D:xy P:y P:y D:z2 D:yz D:z2 D:xz D:z2 D:yz D:xy D:x2-y2 P:z D:xy D:z2 P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">83 84 83 89 83 89 88 92 30 20 83 84 81 88 92 92 76 83 28 74 75 29</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.292</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">813</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">8.76 6.75 5.31 4.63 4.26 4.08 3.27 3.16 2.99 2.69 2.57 2.41 2.33 2.22 2.04 1.97 1.36 1.26 1.24 1.22 1.21</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:yz D:x2-y2 D:xz D:yz D:x2-y2 D:yz D:xy D:x2-y2 D:yz D:yz D:z2 D:xz D:yz D:z2 D:yz D:xz D:xz P:y D:xy P:z P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">91 90 94 81 96 92 81 81 94 95 81 91 85 92 80 93 95 56 90 49 48</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.257</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">814</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">15.33 5.84 3.78 3.00 2.77 2.44 2.40 2.32 2.25 2.21 1.92 1.73 1.70 1.62 1.52 1.34 1.28 1.25 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:z2 D:yz D:z2 D:yz D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:yz D:z2 D:x2-y2 D:yz D:xy D:xy P:z P:x D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">81 81 87 91 87 96 80 87 74 87 83 90 92 83 89 68 51 83 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">815</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">5.97 4.42 3.67 3.47 3.34 3.05 2.79 2.65 2.54 2.22 2.18 2.08 2.04 1.87 1.69 1.67 1.64 1.58 1.46 1.28 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xz D:xy D:yz D:z2 D:z2 D:xy D:xy D:x2-y2 D:yz D:xz D:z2 D:x2-y2 D:z2 P:z D:x2-y2 D:x2-y2 D:yz D:xy D:yz D:x2-y2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">91 77 81 83 81 78 89 78 83 79 77 79 86 12 80 77 86 83 77 89 69</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-1.151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">816</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.95 5.50 4.29 3.33 3.28 3.20 2.98 2.67 1.95 1.94 1.89 1.72 1.58 1.58 1.54 1.50 1.45 1.40 1.32 1.10 1.09 1.08 1.07 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:xz D:x2-y2 D:xy D:xy D:xy D:yz D:xy D:yz D:x2-y2 D:z2 D:x2-y2 D:yz D:x2-y2 D:xy D:z2 P:z D:x2-y2 P:z D:yz D:yz P:y P:y D:z2 D:yz D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">83 81 76 74 75 83 87 81 83 76 76 91 80 81 74 66 85 22 92 86 42 19 92 76 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.936</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">817</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">14.91 9.24 4.44 3.83 3.19 2.44 2.21 2.07 2.00 1.87 1.61 1.34 1.23 1.23 1.22 1.21 1.20 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:xy D:x2-y2 P:x D:yz D:xz D:x2-y2 D:z2 D:yz D:yz D:xz D:yz D:z2 P:z D:yz D:yz D:z2 D:xz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">81 85 68 85 81 80 75 80 81 91 91 82 55 83 94 87 83 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.900</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">818</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">18.43 5.17 4.34 3.57 3.02 2.84 2.55 2.45 2.41 2.21 2.14 2.05 1.88 1.71 1.64 1.63 1.59 1.08 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 2 2 2 2 2 1 2 2 2 2 1 1 1 1 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:xz D:x2-y2 D:xz D:x2-y2 D:yz D:xy D:x2-y2 D:z2 P:z D:yz D:xz D:yz D:z2 P:x P:y P:z P:x D:x2-y2 D:xz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">91 90 95 91 73 73 96 73 46 83 94 95 83 52 59 21 46 94 91 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.866</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">819</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.29 5.84 4.21 3.70 2.93 2.77 2.43 2.34 2.32 2.30 2.07 2.07 1.89 1.87 1.79 1.56 1.49 1.35 1.35 1.28 1.08 1.06 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">D:z2 D:yz D:x2-y2 D:z2 D:xy D:yz P:y D:yz P:x D:x2-y2 D:xz D:z2 D:x2-y2 D:z2 D:xz D:xz D:yz D:z2 P:x D:z2 D:x2-y2 P:z D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">81 83 81 83 78 86 30 81 14 83 89 75 82 82 78 79 91 76 51 86 86 20 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.844</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">820</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.53 5.23 4.54 3.91 3.37 2.95 1.92 1.86 1.85 1.65 1.56 1.50 1.43 1.41 1.41 1.36 1.34 1.22 1.15 1.14 1.11 1.07 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:z2 D:yz D:xy D:xy D:x2-y2 D:xz D:xz P:z D:x2-y2 D:z2 P:x D:xy D:yz D:xz D:yz P:y D:yz D:x2-y2 P:z D:x2-y2 D:x2-y2 D:xy D:xz D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">81 83 91 83 78 81 83 79 20 90 88 14 81 83 94 88 30 81 89 21 85 82 75 88 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.815</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">821</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">13.25 7.08 3.41 3.34 2.92 2.77 2.72 2.71 2.29 2.09 1.98 1.64 1.44 1.42 1.25 1.14 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 1 2 2 2 1 1 1 3 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:yz D:x2-y2 D:z2 D:x2-y2 P:z D:xy D:yz D:yz P:x P:y P:z D:yz D:x2-y2 D:xz D:xy D:z2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 3.340 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.00 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">91 91 73 90 46 73 94 73 46 52 21 91 73 79 96 77 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb Nb O Nb Nb Nb O O O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.748</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">822</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">24.27 11.24 4.90 3.65 3.44 2.70 2.00 1.89 1.86 1.83 1.49 1.39 1.29 1.19 1.13 1.11 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 1 2 2 1 1 2 3 2 3 1 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:xz D:x2-y2 D:xz P:x D:x2-y2 D:yz P:z P:x D:xy D:xz D:xy D:x2-y2 P:y P:y D:z2 D:xy P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 3.340 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.00 0.80 0.00 1.33 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">94 90 93 47 96 96 57 5 90 94 74 90 5 59 74 96 60</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb O O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">823</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">6.03 4.09 3.51 3.32 3.23 2.55 2.27 1.99 1.89 1.72 1.65 1.58 1.57 1.56 1.49 1.39 1.35 1.29 1.22 1.21 1.18 1.17 1.13 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">2 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 1 1 2 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:xz D:xy D:z2 D:z2 D:x2-y2 D:xy D:xy D:xz D:xy D:z2 P:y D:yz D:yz D:yz D:x2-y2 D:xz D:x2-y2 P:z P:z D:yz D:z2 P:x D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">94 83 76 74 76 81 88 79 74 88 66 94 96 91 88 93 91 57 67 88 81 67 83 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.722</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">824</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.57 5.36 4.07 4.01 3.89 3.10 2.95 2.78 2.56 1.98 1.82 1.80 1.76 1.63 1.61 1.47 1.41 1.37 1.34 1.29 1.28 1.17 1.14 1.06 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 1 1 1 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:yz D:xy D:xy D:xz D:xz D:xy D:x2-y2 D:x2-y2 P:x P:y D:yz D:x2-y2 D:xz D:xz D:yz D:xy D:x2-y2 P:x P:y P:z D:xy D:x2-y2 D:xz D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">75 79 74 75 79 75 78 78 79 31 2 74 92 84 94 92 87 89 37 11 11 88 90 74 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.704</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">825</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="23">6.84 6.75 4.33 3.57 3.52 3.37 2.72 2.50 2.32 2.19 2.08 1.71 1.62 1.58 1.51 1.49 1.48 1.39 1.26 1.23 1.17 1.10 1.10</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="23">2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 2 2 2 1 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="23">D:z2 D:yz D:xz D:x2-y2 D:xy D:x2-y2 D:xy D:xz P:x D:x2-y2 D:xy D:z2 D:xy D:x2-y2 P:z P:x D:yz D:xz D:z2 P:y D:yz D:z2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="23"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="23">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="23">75 79 79 79 78 78 75 75 31 89 74 79 87 92 38 37 74 84 87 2 83 89 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="23">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.689</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">826</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="15">27.63 7.19 4.88 4.43 2.76 2.64 2.60 2.32 1.99 1.73 1.71 1.62 1.50 1.20 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="15">2 2 1 2 3 2 2 1 2 2 2 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="15">D:yz D:x2-y2 P:z D:z2 D:yz D:yz D:yz P:z D:x2-y2 D:x2-y2 D:xz D:xz D:x2-y2 P:y D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="15"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 3.340 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="15">0.80 0.80 1.33 0.80 0.00 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="15">94 90 57 94 94 93 96 60 95 85 96 80 94 23 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="15">Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">827</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="16">28.32 7.10 6.29 6.17 4.08 3.90 3.20 2.66 2.35 2.20 1.83 1.76 1.44 1.22 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="16">2 2 1 2 2 3 2 2 2 1 2 1 1 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="16">D:z2 D:xz P:z D:xy D:yz D:z2 D:z2 D:xy D:x2-y2 P:z D:z2 P:y P:x P:y D:xz D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="16"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="16">0.80 0.80 1.33 0.80 0.80 0.00 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="16">79 79 38 78 79 79 89 89 78 3 84 40 37 38 84 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="16">Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.622</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">828</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">18.79 5.41 4.83 4.22 3.99 3.44 3.26 2.77 2.51 2.25 2.07 2.01 1.98 1.97 1.89 1.80 1.35 1.31 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 1 2 2 3 2 1 2 2 1 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:z2 D:x2-y2 D:x2-y2 D:yz P:z D:xy D:z2 D:z2 D:yz P:x D:z2 D:z2 P:x D:x2-y2 D:xz D:yz D:yz D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">74 74 87 74 62 75 87 74 75 7 76 92 62 75 85 87 85 88 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">829</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">16.32 5.70 5.39 4.42 3.85 2.90 1.78 1.78 1.71 1.68 1.50 1.43 1.37 1.36 1.33 1.20 1.18 1.17 1.09 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 1 2 2 2 2 1 2 2 3 2 1 2 2 2 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:xy D:z2 D:x2-y2 P:x D:xy D:x2-y2 D:xz D:xz P:y D:xz D:z2 D:xy D:xz P:x D:x2-y2 D:xz D:xy D:x2-y2 D:x2-y2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -9.150 -2.893 -2.893 -2.893 3.340 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80 1.33 0.80 0.80 0.80 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">79 74 79 38 86 94 86 88 18 79 88 79 85 12 86 77 88 79 95 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">830</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">16.41 6.56 6.41 4.35 3.58 3.00 2.25 2.23 2.23 2.18 2.13 2.06 1.84 1.50 1.46 1.45 1.43 1.41 1.31 1.29 1.24 1.19 1.14 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 1 1 1 2 3 2 1 2 2 1 1 2 2 2 2 3 3 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:yz D:xy D:x2-y2 D:yz D:z2 P:x P:x P:y D:xz D:yz D:z2 P:y D:xy D:xz P:z P:z D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:z2 D:xy D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 3.340 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 3.340 3.340 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.00 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">75 74 75 74 75 27 4 2 75 75 74 4 79 74 62 4 74 82 92 81 75 74 87 75 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb O O O Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.548</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">831</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">10.17 7.69 7.43 3.00 2.52 2.51 2.41 2.23 2.04 2.02 1.84 1.66 1.66 1.56 1.29 1.29 1.27</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 1 2 2 2 2 1 1 3 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:x2-y2 D:xy D:xz D:x2-y2 P:x D:xy D:yz D:xz D:x2-y2 P:x P:x D:x2-y2 D:z2 D:xy D:yz D:yz D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 3.340 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">94 79 85 95 70 85 90 90 79 38 57 94 74 86 75 93 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb Nb O Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.524</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">832</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">8.92 3.94 3.74 3.52 3.39 2.87 2.69 2.57 2.15 1.83 1.66 1.64 1.63 1.60 1.51 1.49 1.21 1.20 1.18 1.17 1.14 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 2 2 3 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">D:x2-y2 D:xy D:z2 D:yz D:x2-y2 D:xy D:x2-y2 P:y D:xy D:z2 D:xz D:x2-y2 P:x D:x2-y2 D:xy D:yz D:yz D:yz D:yz D:x2-y2 P:y P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">94 74 74 74 95 88 74 62 82 88 90 88 57 83 79 82 93 90 85 94 66 8</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.496</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">833</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">10.28 8.07 6.59 4.85 3.48 2.89 2.17 1.88 1.79 1.73 1.54 1.47 1.40 1.31 1.23 1.20 1.16 1.15 1.05 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 2 1 2 2 1 1 2 2 2 2 2 2 1 2 2 3 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xz D:x2-y2 D:xz D:x2-y2 P:x D:xz D:xz P:x P:x D:xy D:xz D:yz D:yz D:yz D:x2-y2 P:z D:x2-y2 D:yz D:xz D:xz D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">85 94 90 95 70 95 96 10 57 85 94 93 94 78 73 1 93 80 85 90 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.485</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">834</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">11.81 5.97 4.40 4.35 3.49 3.28 2.39 2.18 2.12 1.78 1.70 1.66 1.63 1.54 1.51 1.48 1.45 1.36 1.34 1.21 1.19</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 1 2 2 2 1 2 2 3 2 2 2 2 1 2 2 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:yz D:z2 P:y D:yz D:xz D:xy P:z D:yz D:z2 D:yz D:xz D:z2 D:yz D:xz P:y D:yz D:x2-y2 P:y D:xy P:x D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">78 78 16 84 85 74 13 89 84 78 88 73 74 86 62 82 74 54 84 70 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.471</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">835</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">10.63 8.28 4.78 3.89 3.78 3.07 2.95 2.72 2.67 2.59 2.59 2.50 2.20 1.54 1.36 1.30 1.26 1.21 1.21 1.20 1.18</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 1 2 2 2 2 2 2 1 1 2 2 3 2 2 2 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xz D:xz D:yz P:x D:xz D:xz D:xy D:yz D:z2 D:yz P:z P:x D:xz D:yz D:xz D:z2 D:xy D:xz P:y D:yz P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.00 0.80 0.80 0.80 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">85 90 93 70 96 93 85 90 85 78 17 10 95 94 90 78 88 94 26 84 23</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb O Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.443</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">836</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">8.01 6.06 4.90 3.10 2.74 2.69 2.43 2.40 2.33 2.15 1.90 1.88 1.87 1.85 1.69 1.65 1.58 1.57 1.55 1.53 1.49 1.43 1.24 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 1 2 2 1 1 2 2 2 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:z2 D:xy D:xz D:x2-y2 D:xy D:x2-y2 D:yz P:y P:x P:y D:xy D:x2-y2 D:z2 D:z2 D:xy P:y D:yz D:yz P:z P:z D:yz D:yz D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">88 88 88 88 74 83 82 66 29 29 83 74 82 73 75 62 75 78 8 29 88 74 75 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.407</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">837</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">13.96 11.47 8.37 3.49 3.23 2.88 2.76 2.66 2.04 1.96 1.78 1.60 1.41 1.32 1.11 1.10 1.09 1.05 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 1 2 1 1 2 1 2 3 2 1 3 2 2 2 2 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:z2 D:xy D:xy P:z D:z2 P:y P:x D:yz P:y D:xz D:xy D:yz P:z D:xy D:x2-y2 D:yz D:yz D:xy S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 3.340 -2.893 -9.150 3.340 -2.893 -2.893 -2.893 -2.893 -3.937 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.80 1.33 0.00 0.80 0.80 0.80 0.80 1.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">75 75 82 4 82 4 8 81 42 75 75 75 8 82 92 74 82 74 75 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Nb Nb Nb O Nb O O Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">838</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">15.01 9.44 4.41 3.49 3.48 2.72 2.69 2.31 2.21 2.13 1.98 1.95 1.89 1.54 1.54 1.31 1.22 1.19 1.18 1.14 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 1 1 2 2 2 2 1 2 3 1 1 2 2 2 2 2 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:z2 D:xy D:xz P:y P:z D:x2-y2 D:x2-y2 D:xz D:xz P:y D:xy D:z2 P:z P:z D:xz D:yz D:z2 D:yz D:x2-y2 S D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 3.340 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 1.436 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.00 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">73 73 86 71 71 91 73 78 73 46 91 73 18 45 89 89 79 77 94 77 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb O O Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.338</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">839</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="20">10.23 9.68 9.57 6.56 5.86 4.23 4.02 3.87 3.06 2.14 2.05 1.82 1.61 1.54 1.47 1.29 1.28 1.28 1.18 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="20">2 2 2 1 2 2 2 2 1 2 1 3 3 2 1 1 1 1 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="20">D:xz D:yz D:yz P:z D:yz D:xz D:xz D:yz P:y D:xz P:y D:xz D:yz D:yz P:z P:x P:z P:x D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="20"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 3.340 3.340 -2.893 -9.150 -9.150 -9.150 -9.150 3.340 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="20">0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.00 0.80 1.33 1.33 1.33 1.33 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="20">95 95 90 1 96 91 96 93 10 90 23 95 95 94 17 52 25 23 90 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="20">Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb O O O O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.301</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">840</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">10.26 6.98 4.62 3.94 3.90 3.65 3.19 2.47 2.24 2.09 1.83 1.79 1.76 1.66 1.63 1.51 1.47 1.46 1.33 1.32 1.23 1.22 1.13 1.13 1.06 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 2 1 2 2 1 2 2 2 1 2 2 3 2 2 2 2 3 2 2 2 1 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">D:xz D:xz P:z D:x2-y2 D:xz P:x D:z2 D:z2 D:z2 P:x D:xy D:x2-y2 D:xz D:yz D:yz D:z2 D:z2 D:xz D:x2-y2 D:yz D:xy P:y D:x2-y2 P:z P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">86 89 18 86 78 40 86 89 78 16 86 89 86 83 84 84 79 89 83 86 78 18 73 13 65 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">Nb Nb O Nb Nb O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">841</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">19.40 8.90 5.07 4.86 3.52 2.54 2.45 2.42 2.40 2.38 1.76 1.73 1.38 1.30 1.24 1.21 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 1 3 5 2 1 2 1 1 2 2 2 1 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:x2-y2 D:x2-y2 D:x2-y2 P:x D:x2-y2 S D:xz P:x D:xy P:x P:y D:yz D:xy D:xy P:x P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 3.340 -3.937 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 1.33 0.00 1.00 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">93 94 95 17 93 91 96 60 93 21 17 85 95 84 57 1 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb O Nb Nb Nb O Nb O O Nb Nb Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.248</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">842</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="18">12.54 5.61 5.25 5.18 4.11 3.07 2.61 2.50 2.32 2.21 2.20 2.02 1.60 1.60 1.18 1.14 1.10 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="18">2 1 2 2 2 2 2 2 2 1 3 1 5 2 1 1 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="18">D:xy P:x D:x2-y2 D:xy D:xy D:x2-y2 D:xz D:x2-y2 D:xz P:y D:xy P:y S D:xz P:x P:x P:y D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="18"
                               units="nonsi:electronvolt">-2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 3.340 -9.150 -3.937 -2.893 -9.150 -9.150 -9.150 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="18">0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 1.33 1.00 0.80 1.33 1.33 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="18">84 13 84 79 86 86 84 93 86 18 84 3 83 79 38 20 20 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="18">Nb O Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">843</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">10.16 7.50 4.70 4.58 3.64 3.38 3.14 3.11 2.97 2.62 2.44 2.27 2.15 1.89 1.84 1.77 1.56 1.49 1.39 1.25 1.24 1.20 1.15 1.15 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 1 2 1 2 2 1 2 1 2 1 3 2 1 2 2 2 1 2 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:z2 D:x2-y2 D:x2-y2 D:z2 D:z2 P:z D:z2 P:z D:yz D:yz P:z D:yz P:x D:x2-y2 P:x D:z2 D:xy P:y D:yz D:xz D:xz P:z D:xy D:z2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 3.340 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 3.340 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.00 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">92 92 87 87 75 11 74 24 74 92 2 87 7 74 24 92 84 24 75 87 75 7 92 87 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb O Nb O Nb Nb O Nb O Nb O Nb Nb O Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.226</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">844</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">8.83 7.49 3.68 3.48 3.28 3.13 2.70 2.51 2.46 2.31 2.28 2.23 1.95 1.85 1.85 1.81 1.74 1.64 1.54 1.43 1.28 1.20 1.15 1.10 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 1 2 1 2 2 2 2 2 2 2 2 2 2 2 5 2 3 2 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:yz D:xy P:y D:xy P:y D:xy D:x2-y2 D:xy D:xz D:yz D:z2 D:x2-y2 D:z2 D:x2-y2 D:z2 D:z2 S D:xz D:xy D:z2 P:y P:y P:x P:x D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -3.937 -2.893 3.340 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.00 0.80 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">85 92 70 82 24 74 85 87 92 92 87 74 85 93 92 75 81 85 92 74 62 64 8 68 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">845</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">6.26 6.13 4.69 4.30 3.15 2.60 2.49 2.26 2.00 1.95 1.84 1.84 1.53 1.53 1.36 1.32 1.29 1.25 1.19 1.14 1.13 1.11 1.05 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 6 5 1 1 1 2 1 1 1 3 2 6 2 2 2 5 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:yz D:yz D:x2-y2 D:xz D:yz D:yz D:xz D:yz S S P:y P:x P:y D:xz P:z P:z P:x D:yz D:z2 S D:xy D:yz D:xy S D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 1.436 -3.937 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 3.340 -2.893 1.436 -2.893 -2.893 -2.893 -3.937 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.00 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.80 0.00 0.80 0.80 0.80 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">90 96 73 96 93 94 90 73 80 80 23 71 10 94 5 17 23 96 94 76 82 85 92 81 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O O O Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.186</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">846</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">8.16 6.07 3.87 3.61 3.03 2.96 2.17 1.87 1.63 1.43 1.36 1.28 1.24 1.21 1.16 1.15 1.15 1.11 1.09 1.09 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 2 2 2 1 1 2 2 2 1 3 2 1 1 2 2 1 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:yz D:yz D:xz D:xz D:x2-y2 D:yz P:y P:y D:xy D:yz D:xy P:x D:yz D:yz P:x P:y D:yz D:xz P:y D:xy D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 3.340 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.00 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">90 96 96 90 73 85 10 23 87 73 81 71 96 75 23 70 87 85 7 73 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O Nb Nb O O Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.168</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">847</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">5.82 2.92 2.68 2.58 2.43 2.23 2.08 1.95 1.82 1.81 1.69 1.69 1.68 1.58 1.53 1.52 1.42 1.41 1.39 1.38 1.28 1.27 1.18 1.11 1.09 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">2 2 2 2 1 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 1 6 2 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">D:yz D:xy D:x2-y2 D:xy P:y D:yz D:yz D:yz D:z2 D:xy P:y D:yz D:z2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy D:z2 D:z2 D:z2 D:xz P:x S D:z2 P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 1.436 -2.893 -9.150 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">85 87 85 81 70 78 89 75 87 73 7 87 73 79 85 88 73 82 78 89 84 88 68 77 75 40 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">848</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="19">7.86 7.41 5.74 5.69 4.57 2.93 2.86 2.54 2.45 2.40 2.39 2.06 1.89 1.46 1.33 1.26 1.10 1.08 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="19">2 2 2 2 2 1 2 1 2 1 2 2 1 1 3 3 3 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="19">D:x2-y2 D:yz D:z2 D:yz D:z2 P:y D:yz P:y D:xy P:x D:z2 D:z2 P:z P:z D:yz D:z2 D:x2-y2 D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="19"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 3.340 3.340 3.340 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="19">0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.00 0.00 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="19">73 78 78 89 89 40 73 16 89 71 84 79 37 31 78 89 73 89 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="19">Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">849</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">5.20 4.62 4.12 3.83 3.50 3.34 3.07 2.82 2.20 2.16 2.13 2.07 2.02 1.99 1.86 1.78 1.77 1.64 1.58 1.57 1.52 1.34 1.28 1.15 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 2 2 2 1 1 1 2 2 2 2 2 2 1 1 2 1 2 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:xy D:z2 D:z2 D:yz D:yz D:yz D:xy D:z2 P:z P:y P:y D:x2-y2 D:xy D:z2 D:xy D:yz D:z2 P:y P:y D:xz P:y D:x2-y2 D:yz P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">92 74 82 75 82 85 87 92 8 24 7 85 74 87 81 87 75 70 51 92 64 82 81 9 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.107</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">850</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="17">11.18 10.22 8.17 7.27 5.69 3.84 3.41 2.97 2.74 2.67 2.26 2.11 1.53 1.47 1.34 1.13 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="17">2 2 2 2 1 1 2 2 1 1 2 2 3 3 2 1 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="17">D:x2-y2 D:xz D:z2 D:x2-y2 P:y P:x D:xy D:yz P:x P:y D:yz D:z2 D:x2-y2 D:xz D:z2 P:y D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="17"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 3.340 3.340 -2.893 -9.150 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="17">0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.00 0.00 0.80 1.33 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="17">88 88 88 73 29 29 88 88 71 72 73 73 88 88 78 43 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="17">Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.063</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">851</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">15.62 10.61 9.98 7.26 4.12 3.26 2.99 2.90 2.15 2.09 2.03 1.80 1.57 1.56 1.55 1.50 1.14 1.11 1.09 1.08 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 2 1 1 1 3 1 3 2 5 2 1 3 3 2 1 5 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:xz D:xz D:yz D:yz P:x P:x P:y D:xz P:y D:xz D:x2-y2 S D:x2-y2 P:x D:yz D:yz D:xy P:x S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 3.340 -9.150 3.340 -2.893 -3.937 -2.893 -9.150 3.340 3.340 -2.893 -9.150 -3.937 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.00 1.33 0.00 0.80 1.00 0.80 1.33 0.00 0.00 0.80 1.33 1.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">90 96 90 96 10 23 10 90 23 96 94 91 95 52 90 96 96 39 95 59 39</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb O O O Nb O Nb Nb Nb Nb O Nb Nb Nb O Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">-0.041</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">852</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">17.64 9.60 6.34 5.77 4.67 4.35 2.88 2.61 2.14 2.12 2.00 1.98 1.89 1.67 1.63 1.51 1.39 1.38 1.23 1.21 1.14 1.06 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">2 2 1 2 1 2 3 5 1 3 1 2 2 2 6 6 2 5 2 2 1 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:xz D:xz P:x D:x2-y2 P:x D:yz D:xz S P:x D:xz P:x D:z2 D:z2 D:yz S S D:xy S D:xy D:xy P:x D:x2-y2 D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -9.150 -2.893 3.340 -3.937 -9.150 3.340 -9.150 -2.893 -2.893 -2.893 1.436 1.436 -2.893 -3.937 -2.893 -2.893 -9.150 -2.893 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 1.33 0.80 1.33 0.80 0.00 1.00 1.33 0.00 1.33 0.80 0.80 0.80 0.00 0.00 0.80 1.00 0.80 0.80 1.33 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">78 89 16 89 40 78 78 83 65 89 69 78 89 89 76 77 86 86 78 89 30 78 86 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb O Nb O Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.023</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">853</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">9.80 8.53 7.16 6.65 6.23 5.53 4.69 4.51 3.73 3.70 3.69 3.35 3.33 -2.86 -2.76 -2.74 -2.63 2.38 2.28 2.08 2.07 -2.01 -1.98 1.91 -1.87 1.84 -1.82 -1.77 1.71 -1.70 -1.66 1.65 1.56 1.44 1.44 1.30 1.27 1.21 1.21 -1.04 -1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">6 6 6 5 6 5 6 5 5 2 2 5 6 5 6 4 4 2 1 1 6 4 5 2 6 2 6 2 2 2 5 6 6 6 5 6 2 1 3 5 4 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S S S S S D:z2 S S S S S P:y P:x S S S S P:y S S S D:xz S S D:xz S S S S S S S D:z2 S D:xy S P:x P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">1.436 1.436 1.436 -3.937 1.436 -3.937 1.436 -3.937 -3.937 -2.893 3.434 -3.937 1.436 -3.937 1.436 -0.671 -0.671 3.434 -6.607 -6.607 1.436 -0.671 -3.937 3.434 1.436 -2.893 1.436 3.434 -2.893 3.434 -3.937 1.436 1.436 1.436 -3.937 1.436 -2.893 -6.607 3.340 -3.937 -0.671 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.80 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 1.00 0.00 1.00 0.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">73 76 85 73 80 76 88 85 80 73 103 88 77 91 91 80 77 101 103 101 78 76 83 104 81 78 83 99 88 98 81 90 94 79 77 75 88 104 76 74 76 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H H H Nb Nb Nb H Nb Nb Nb H Nb H Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">854</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">12.91 9.35 6.11 4.40 3.84 3.51 3.05 3.04 2.50 2.05 1.86 1.84 1.83 1.66 1.60 1.50 1.39 1.37 1.32 1.21 1.12 1.09 1.04 1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 2 2 2 1 2 1 3 2 2 2 1 1 3 2 1 1 5 3 2 2 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:xz D:xz D:x2-y2 D:yz D:yz P:z D:x2-y2 P:x D:xz D:x2-y2 D:x2-y2 D:yz P:x P:x D:xz D:yz P:y P:z S D:x2-y2 D:yz D:xy P:z P:x D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 3.340 -2.893 -2.893 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 -9.150 -3.937 3.340 -2.893 -2.893 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 1.33 1.00 0.00 0.80 0.80 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">93 95 96 96 95 48 90 36 93 95 93 94 56 5 95 90 56 60 96 96 91 95 17 59 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O O Nb Nb O O Nb Nb Nb Nb O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">855</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">14.12 6.95 6.53 3.52 2.80 2.77 2.70 2.63 2.52 2.18 2.17 2.07 1.76 1.72 1.69 1.66 1.56 1.54 1.43 1.41 1.34 1.31 1.22 1.19 -1.16 1.13 1.12 -1.09 1.09 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">2 2 2 1 2 3 2 1 2 2 2 1 2 1 3 5 1 5 1 2 5 1 3 1 4 1 1 4 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">D:z2 D:yz D:x2-y2 P:x D:xy D:z2 D:z2 P:z D:xy D:x2-y2 D:xz P:z D:z2 P:x D:x2-y2 S P:y S P:z D:x2-y2 S P:x D:yz P:y P:x P:x P:y P:x D:xz P:z P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 3.340 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 3.340 -3.937 -9.150 -3.937 -9.150 -2.893 -3.937 -9.150 3.340 -9.150 -0.671 -9.150 -9.150 -0.671 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.80 0.80 0.80 1.33 0.80 0.00 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.00 1.00 1.33 1.00 1.33 0.80 1.00 1.33 0.00 1.33 0.00 1.33 1.33 0.00 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">87 92 92 19 75 87 82 58 82 82 82 2 74 7 92 92 11 87 7 87 74 9 92 19 87 64 24 92 87 15 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">Nb Nb Nb O Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb O Nb O Nb Nb O Nb O Nb O O Nb Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.156</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">856</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">7.32 6.77 5.89 5.51 3.99 3.69 3.12 3.07 2.54 2.45 2.09 2.01 1.88 1.84 1.75 1.66 1.43 1.40 1.32 1.31 1.29 1.26 1.24 1.23 1.14 1.08 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">2 2 2 2 1 2 2 2 2 2 1 1 2 1 2 3 1 3 1 5 1 2 1 1 1 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">D:xz D:yz D:x2-y2 D:yz P:z D:xz D:xy D:z2 D:z2 D:x2-y2 P:y P:y D:xy P:y D:xy D:xz P:z D:yz P:y S P:x D:x2-y2 P:x P:x P:y P:x D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 3.340 -9.150 3.340 -9.150 -3.937 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.00 1.33 0.00 1.33 1.00 1.33 0.80 1.33 1.33 1.33 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">84 86 86 84 28 89 78 86 89 89 69 32 84 53 89 84 69 86 18 89 53 78 13 37 3 31 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb O Nb Nb O Nb O Nb O Nb O O O O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.224</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">857</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">18.27 6.34 4.16 4.00 3.96 3.41 3.31 3.23 3.04 2.70 2.55 2.44 1.79 1.72 1.61 1.43 1.41 1.20 1.17 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 1 1 3 2 1 2 1 2 2 2 1 5 3 1 4 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:yz D:yz D:xz P:y P:z D:yz D:x2-y2 P:z D:yz P:z D:z2 D:x2-y2 D:yz P:y S D:yz P:x P:z D:xz P:x D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -3.937 3.340 -9.150 -0.671 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.00 0.00 1.33 0.00 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">93 96 96 36 17 93 96 5 90 36 92 87 87 23 96 96 47 94 94 19 93</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb O O Nb Nb O Nb O Nb Nb Nb O Nb Nb O Nb Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">858</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">9.69 9.11 6.80 4.42 3.89 2.89 2.69 1.78 1.71 1.67 1.47 1.46 1.42 1.42 1.40 1.32 1.30 1.21 1.21 1.13 1.11 1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">2 2 2 2 1 3 2 2 1 2 2 1 2 2 3 1 1 1 2 2 1 1 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">D:z2 D:x2-y2 D:yz D:yz P:x D:x2-y2 D:xy D:yz P:z D:yz D:xy P:y D:x2-y2 D:yz D:z2 P:x P:y P:y D:xz D:xz P:z P:y D:x2-y2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 3.340 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 3.340 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.00 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">92 87 87 93 19 87 82 96 11 82 92 2 82 74 92 7 19 7 75 82 24 36 92 15</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb O O O Nb Nb O O Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.258</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">859</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">7.12 6.63 4.60 4.31 4.13 3.45 3.34 2.86 2.74 2.56 2.55 2.52 2.13 1.83 1.79 1.62 1.51 1.49 1.42 1.25 1.22 1.20 1.13 1.05 1.04 1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">2 2 2 2 2 2 2 1 1 1 2 1 2 2 1 5 3 2 1 2 2 1 3 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">D:z2 D:x2-y2 D:z2 D:xy D:x2-y2 D:yz D:xz P:z P:y P:z D:yz P:y D:x2-y2 D:xz P:x S D:x2-y2 D:yz P:y D:xy D:x2-y2 P:x D:yz D:xy D:xz P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -3.937 3.340 -2.893 -9.150 -2.893 -2.893 -9.150 3.340 -2.893 -2.893 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.00 0.00 0.80 1.33 0.80 0.80 1.33 0.00 0.80 0.80 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">84 95 89 89 93 84 84 13 53 37 89 48 84 95 53 89 95 78 40 86 94 60 84 93 86 31 1</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb Nb Nb Nb O O O Nb O Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.261</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">860</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">11.87 7.63 4.56 3.64 2.92 2.68 2.39 2.14 2.13 1.98 1.87 1.87 1.86 1.84 1.67 1.66 1.62 1.57 1.47 1.35 1.27 1.26 1.14 1.06 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">2 2 1 2 2 3 2 2 1 2 2 2 2 1 3 2 2 5 2 1 1 1 2 1 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">D:x2-y2 D:x2-y2 P:y D:xz D:z2 D:x2-y2 D:z2 D:x2-y2 P:x D:xy D:x2-y2 D:xy D:xz P:y D:x2-y2 D:yz D:xz S D:xy P:x P:z P:y D:xz P:x D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 3.340 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 3.340 -2.893 -2.893 -3.937 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">0.80 0.80 1.33 0.80 0.80 0.00 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.80 1.00 0.80 1.33 1.33 1.33 0.80 1.33 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">95 93 48 95 84 95 89 94 60 93 84 89 84 1 93 84 96 93 86 17 13 53 86 21 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.271</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">861</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">10.41 8.99 7.26 5.56 4.39 3.27 2.96 2.88 2.63 2.48 2.26 2.11 2.05 1.87 1.87 1.83 1.67 1.62 1.56 1.42 1.32 1.32 1.30 1.25 1.17 1.11 1.05 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 2 2 2 1 2 1 2 1 2 3 2 5 3 3 1 2 2 2 5 1 5 1 4 1 1 3 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">D:xy D:xz D:xy D:x2-y2 P:x D:xz P:x D:z2 P:z D:yz D:xz D:xz S D:xy D:xy P:y D:xy D:yz D:yz S P:y S P:z P:x P:x P:y D:x2-y2 D:x2-y2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 3.340 -2.893 -3.937 3.340 3.340 -9.150 -2.893 -2.893 -2.893 -3.937 -9.150 -3.937 -9.150 -0.671 -9.150 -9.150 3.340 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 0.80 1.00 0.00 0.00 1.33 0.80 0.80 0.80 1.00 1.33 1.00 1.33 0.00 1.33 1.33 0.00 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">84 86 86 84 28 89 13 84 18 86 86 79 84 84 86 3 79 89 78 77 18 79 37 79 53 28 84 83 20</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb O Nb O Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb O O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.288</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">862</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">9.75 9.53 6.65 3.88 3.65 3.62 3.14 3.14 3.12 2.88 2.67 2.29 2.17 2.07 1.89 1.78 1.68 1.61 1.55 1.51 1.50 1.49 1.37 1.28 1.06 1.03 -1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">2 2 2 2 1 2 2 2 1 1 2 1 3 2 2 1 1 1 1 1 3 3 2 5 3 3 4 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">D:yz D:xy D:z2 D:z2 P:z D:x2-y2 D:xy D:xy P:x P:y D:xz P:z D:yz D:yz D:z2 P:y P:y P:y P:y P:x D:z2 D:xy D:z2 S D:xz D:yz P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 3.340 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 3.340 3.340 -2.893 -3.937 3.340 3.340 -0.671 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.00 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.80 1.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">82 92 82 87 8 82 87 82 58 24 92 58 82 92 92 51 15 58 64 64 82 92 74 74 92 92 82 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">Nb Nb Nb Nb O Nb Nb Nb O O Nb O Nb Nb Nb O O O O O Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.366</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">863</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">13.21 8.92 6.61 4.34 3.54 3.48 3.47 3.06 3.02 2.96 2.67 2.54 2.18 2.11 2.00 1.99 1.76 1.63 1.45 -1.43 1.38 -1.35 1.31 1.30 1.23 -1.22 1.19 1.18 1.17 1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">2 2 2 1 2 3 2 1 2 1 3 1 5 2 2 2 2 1 1 3 1 6 5 1 2 4 1 3 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">D:xy D:xy D:z2 P:z D:yz D:xy D:xy P:x D:z2 P:x D:xy P:y S D:x2-y2 D:xz D:yz D:x2-y2 P:y P:y D:xy P:y S S P:x D:xy P:y P:y D:z2 P:x D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -9.150 -2.893 3.340 -2.893 -9.150 -2.893 -9.150 3.340 -9.150 -3.937 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 3.340 -9.150 1.436 -3.937 -9.150 -2.893 -0.671 -9.150 3.340 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">0.80 0.80 0.80 1.33 0.80 0.00 0.80 1.33 0.80 1.33 0.00 1.33 1.00 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.00 1.00 1.33 0.80 0.00 1.33 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">82 87 82 9 75 82 92 8 75 15 87 15 87 81 87 74 74 7 64 81 42 76 76 58 81 87 14 82 81 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">Nb Nb Nb O Nb Nb Nb O Nb O Nb O Nb Nb Nb Nb Nb O O Nb O Nb Nb O Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.389</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">864</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">12.03 6.90 6.24 5.64 4.75 4.03 3.83 2.90 2.51 2.30 2.30 -2.29 2.28 2.12 1.97 1.51 1.46 1.42 1.38 1.38 1.33 1.32 1.28 1.23 1.19 1.11 1.10 1.06 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 2 2 2 2 1 1 1 5 1 5 6 2 3 3 1 6 3 4 2 3 1 2 1 2 1 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">D:yz D:xz D:xz D:xz D:yz P:z P:z P:z S P:y S S D:x2-y2 D:yz D:xz P:y S D:xz P:z D:xz D:xz P:x D:x2-y2 P:x D:yz P:x D:xz D:xy P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -3.937 -9.150 -3.937 1.436 -2.893 3.340 3.340 -9.150 1.436 3.340 -0.671 -2.893 3.340 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.00 1.33 1.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">95 95 90 96 90 59 1 56 96 56 90 80 95 95 95 59 90 96 91 91 90 23 96 52 96 39 93 96 10</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb Nb O O O Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">865</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">11.50 8.09 5.09 4.98 4.64 4.29 4.02 3.71 2.59 2.41 -2.36 2.05 1.88 1.80 1.80 1.78 1.71 1.67 1.60 1.54 -1.51 -1.33 1.25 1.22 1.20 1.20 1.13 1.12 1.10 1.07 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">2 2 1 2 2 2 1 2 5 1 6 5 3 1 2 3 6 1 2 2 3 4 1 2 2 1 3 1 5 2 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">D:xz D:xz P:z D:z2 D:xy D:x2-y2 P:x D:x2-y2 S P:z S S D:x2-y2 P:x D:x2-y2 D:xz S P:x D:xz D:yz D:x2-y2 P:x P:y D:yz D:xy P:z D:x2-y2 P:x S D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">-2.893 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -2.893 -3.937 -9.150 1.436 -3.937 3.340 -9.150 -2.893 3.340 1.436 -9.150 -2.893 -2.893 3.340 -0.671 -9.150 -2.893 -2.893 -9.150 3.340 -9.150 -3.937 -2.893 1.436</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.00 1.33 0.00 1.00 0.00 1.33 0.80 0.00 0.00 1.33 0.80 0.80 0.00 0.00 1.33 0.80 0.80 1.33 0.00 1.33 1.00 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">78 86 32 86 86 89 69 86 78 18 77 89 89 65 83 86 78 16 89 89 83 89 18 78 89 69 86 40 77 84 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">Nb Nb O Nb Nb Nb O Nb Nb O Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb O Nb Nb O Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">866</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="31">13.95 11.49 9.77 8.33 7.93 7.63 7.42 7.16 6.04 5.88 -5.38 4.34 -4.19 3.77 -3.75 3.61 3.37 -3.31 -3.09 3.05 2.77 -2.49 -2.39 -2.36 2.21 2.13 2.04 1.95 1.68 -1.21 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="31">6 5 6 6 6 6 6 5 6 6 5 6 5 6 6 5 6 6 5 5 6 2 2 5 6 5 5 6 5 5 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="31">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="31"
                               units="nonsi:electronvolt">1.436 -3.937 1.436 1.436 1.436 1.436 1.436 -3.937 1.436 1.436 -3.937 1.436 -3.937 1.436 1.436 -3.937 1.436 1.436 -3.937 -3.937 1.436 3.434 3.434 -3.937 1.436 -3.937 -3.937 1.436 -3.937 -3.937 -6.607</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="31">0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="31">88 88 84 78 90 85 89 85 94 79 77 96 80 95 77 78 93 80 86 90 86 97 98 83 91 79 94 74 84 93 97</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="31">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb Nb Nb H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.553</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">867</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">15.63 14.23 13.79 12.32 12.10 10.42 -9.88 8.32 8.14 -7.55 6.76 -5.86 4.72 3.95 3.80 3.67 3.48 -3.17 -2.43 -2.26 2.13 2.11 -1.41 1.32 1.31 1.18 1.09 -1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">6 6 6 6 6 5 6 6 6 5 5 5 6 5 5 6 5 5 2 2 5 5 2 6 5 6 6 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">1.436 1.436 1.436 1.436 1.436 -3.937 1.436 1.436 1.436 -3.937 -3.937 -3.937 1.436 -3.937 -3.937 1.436 -3.937 -3.937 3.434 3.434 -3.937 -3.937 3.434 1.436 -3.937 1.436 1.436 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">92 87 85 74 75 85 76 82 73 76 73 81 88 74 88 79 75 82 99 97 87 92 98 93 79 86 78 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb H Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.570</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">868</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">12.63 10.94 9.69 8.72 8.41 8.40 8.08 6.95 6.61 -5.98 -5.08 4.69 4.59 4.57 -4.35 -4.08 3.92 3.84 3.82 3.79 3.11 3.04 -2.83 -2.70 -2.65 2.64 2.49 2.33 2.18 2.01 1.99 1.91 1.88 -1.53 1.45 1.37 1.35 1.31 -1.30 1.25 -1.24 -1.19 -1.18 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">6 6 6 5 6 6 6 6 6 6 6 5 5 6 6 5 6 5 5 6 5 5 2 5 5 5 6 5 6 5 6 6 5 6 6 2 1 1 5 6 2 5 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:z S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">1.436 1.436 1.436 -3.937 1.436 1.436 1.436 1.436 1.436 1.436 1.436 -3.937 -3.937 1.436 1.436 -3.937 1.436 -3.937 -3.937 1.436 -3.937 -3.937 3.434 -3.937 -3.937 -3.937 1.436 -3.937 1.436 -3.937 1.436 1.436 -3.937 1.436 1.436 3.434 -6.607 -6.607 -3.937 1.436 3.434 -3.937 -0.671 3.434</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">73 93 96 73 94 79 89 84 88 80 77 94 88 90 83 83 86 79 76 95 89 93 99 95 91 96 74 84 87 90 85 78 74 91 92 103 101 103 80 82 97 86 80 101</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H H Nb Nb H Nb Nb H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.619</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">869</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">7.45 6.89 6.55 -5.17 3.66 3.59 3.52 3.28 3.07 -2.73 2.65 2.58 2.27 2.09 1.98 1.91 1.91 1.90 -1.78 -1.76 1.75 1.73 1.70 1.66 -1.55 1.44 1.37 1.36 -1.26 1.20 1.16 1.11 1.10 1.07 1.06 1.05 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">6 6 6 5 2 2 2 2 6 6 2 2 6 5 5 2 6 5 3 5 5 2 6 2 5 2 2 2 6 6 2 4 5 2 6 5 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S D:z2 D:xy D:xy D:xz S S D:xy D:z2 S S S D:xy S S S S S D:yz S D:x2-y2 S S D:xy D:x2-y2 S S D:xy P:z S D:z2 S S D:z2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">1.436 1.436 1.436 -3.937 -2.893 -2.893 -2.893 -2.893 1.436 1.436 -2.893 -2.893 1.436 -3.937 -3.937 -2.893 1.436 -3.937 22.754 -3.937 -3.937 -2.893 1.436 -2.893 -3.937 -25.716 -2.893 -2.893 1.436 1.436 -2.893 -0.671 -3.937 -2.893 1.436 -3.937 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">0.00 0.00 0.00 1.00 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.00 1.00 1.00 0.80 0.00 1.00 0.00 1.00 1.00 0.80 0.00 0.80 1.00 2.00 0.80 0.80 0.00 0.00 0.80 0.00 1.00 0.80 0.00 1.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">95 93 96 91 96 95 93 73 90 91 91 90 84 96 93 94 88 95 25 83 88 88 89 73 94 25 86 84 83 73 88 96 73 91 86 84 95 89</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">870</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">3.65 3.02 2.85 2.85 2.44 2.21 2.10 2.08 2.06 1.88 1.85 1.83 1.61 1.54 -1.54 1.43 1.42 1.37 1.37 1.33 1.25 -1.23 1.14 1.13 1.12 1.09 1.08 1.08 1.07 1.06 1.04 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">2 2 6 2 2 2 6 2 6 2 2 2 6 2 5 2 6 2 2 2 5 3 2 6 2 6 4 2 2 2 2 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">D:yz D:xy S D:z2 D:xy D:xy S D:z2 S D:xy D:x2-y2 D:x2-y2 S D:xy S D:yz S D:z2 D:x2-y2 D:xy S S D:z2 S D:xy S P:z D:z2 D:x2-y2 D:x2-y2 S P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-2.893 -2.893 1.436 -2.893 -2.893 -2.893 1.436 -2.893 1.436 -2.893 -2.893 -2.893 1.436 -2.893 -3.937 -2.893 1.436 -2.893 -2.893 -2.893 -3.937 22.754 -2.893 1.436 -2.893 1.436 -0.671 -2.893 -2.893 -2.893 -25.716 -9.150 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.80 1.00 0.80 0.00 0.80 0.80 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.80 2.00 1.33 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">88 88 86 96 93 95 89 90 84 86 84 83 87 91 83 84 92 89 86 94 86 63 78 82 83 78 96 83 88 79 63 72 18</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">871</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="26">4.56 4.10 4.05 3.85 3.76 3.10 2.84 2.84 -2.33 2.14 2.05 2.05 2.03 2.03 1.64 1.55 1.53 -1.52 1.33 1.30 1.28 1.20 1.16 1.16 1.12 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="26">2 2 2 2 2 2 2 2 3 2 1 2 4 2 4 1 2 5 2 2 2 2 4 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="26">D:x2-y2 D:xz D:x2-y2 D:xz D:yz D:xz D:xz D:xz S D:yz P:y S P:y D:xy P:x P:x D:x2-y2 S D:xy D:x2-y2 D:yz D:xy P:z D:yz D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="26"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 22.754 -2.893 -9.150 -25.716 -0.671 -2.893 -0.671 -9.150 -2.893 -3.937 -2.893 -2.893 -2.893 -2.893 -0.671 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="26">0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 2.00 0.00 0.80 0.00 1.33 0.80 1.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="26">82 92 81 87 82 75 74 85 44 81 8 44 82 85 92 24 74 76 92 92 87 75 87 92 88 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="26">Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.809</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">872</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">12.73 11.80 9.53 9.52 8.92 8.07 6.21 5.73 5.60 4.94 4.69 3.31 -3.13 2.78 2.75 2.56 2.51 2.35 2.01 2.01 1.70 1.68 1.66 1.65 -1.63 1.62 1.58 -1.47 1.46 -1.44 -1.39 1.31 -1.29 1.24 -1.13 -1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">5 6 6 6 5 6 6 5 6 6 5 6 2 6 5 5 5 5 5 6 6 6 6 6 4 5 2 2 5 4 4 5 2 5 4 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">S S S S S S S S S S S S S S S S S S S S S S S S P:y S D:z2 S S P:x P:x S S S P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-3.937 1.436 1.436 1.436 -3.937 1.436 1.436 -3.937 1.436 1.436 -3.937 1.436 3.434 1.436 -3.937 -3.937 -3.937 -3.937 -3.937 1.436 1.436 1.436 1.436 1.436 -0.671 -3.937 -2.893 3.434 -3.937 -0.671 -0.671 -3.937 3.434 -3.937 -0.671 -6.607</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">85 85 84 82 73 73 89 82 86 74 84 93 98 87 89 93 88 74 86 90 91 94 88 95 81 90 85 99 91 91 80 94 97 95 82 98</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb H Nb Nb H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.821</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">873</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">18.80 17.88 15.86 10.23 6.35 5.73 -4.73 4.71 4.42 4.27 3.94 3.72 3.58 3.36 3.34 -3.03 2.92 2.77 2.55 -2.54 2.46 -2.11 2.11 -2.07 -1.98 1.97 1.85 -1.85 1.77 1.55 -1.54 1.52 -1.52 1.51 1.45 1.37 -1.25 1.24 -1.19 -1.16</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">5 6 6 5 6 6 2 5 6 5 6 6 6 6 5 5 5 6 6 6 6 2 5 6 4 5 5 1 5 5 4 1 5 2 5 6 4 6 4 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S S S S S S S S S S S S S S S S S S P:y S S S S S P:y S S S S S P:z S P:z P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-3.937 1.436 1.436 -3.937 1.436 1.436 3.434 -3.937 1.436 -3.937 1.436 1.436 1.436 1.436 -3.937 -3.937 -3.937 1.436 1.436 1.436 1.436 3.434 -3.937 1.436 -0.671 -3.937 -3.937 -6.607 -3.937 -3.937 -0.671 -6.607 -3.937 3.434 -3.937 1.436 -0.671 1.436 -0.671 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">88 88 92 92 94 86 97 94 73 73 75 78 74 87 86 76 74 79 82 76 95 99 83 81 77 75 78 97 87 95 83 102 81 102 79 83 76 96 75 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb H Nb H Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">874</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="44">8.53 8.51 8.36 6.35 5.87 5.78 5.67 5.47 5.45 4.93 4.76 4.69 4.52 4.29 4.29 4.27 3.58 3.23 3.21 2.91 2.86 -2.80 2.71 2.42 -1.84 1.79 1.72 -1.69 -1.58 -1.45 -1.41 -1.40 1.31 -1.30 1.29 1.24 -1.23 1.22 1.22 1.13 -1.13 -1.05 -1.04 -1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="44">6 6 6 5 5 5 5 5 6 5 6 6 6 6 6 6 5 5 5 6 6 2 6 5 4 6 5 6 2 4 4 4 5 5 5 5 4 5 6 6 1 4 4 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="44">S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S P:z P:z P:z S S S S P:y S S S S P:y P:y P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="44"
                               units="nonsi:electronvolt">1.436 1.436 1.436 -3.937 -3.937 -3.937 -3.937 -3.937 1.436 -3.937 1.436 1.436 1.436 1.436 1.436 1.436 -3.937 -3.937 -3.937 1.436 1.436 3.434 1.436 -3.937 -0.671 1.436 -3.937 1.436 3.434 -0.671 -0.671 -0.671 -3.937 -3.937 -3.937 -3.937 -0.671 -3.937 1.436 1.436 -6.607 -0.671 -0.671 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="44">0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="44">93 75 79 79 85 73 75 93 85 81 78 81 73 95 82 84 78 84 82 94 76 99 90 95 76 96 76 80 98 75 77 78 90 80 86 94 95 96 87 86 99 93 79 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="44">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.899</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">875</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="25">10.73 10.07 8.37 7.73 5.36 5.33 3.32 2.14 2.03 1.92 1.76 1.60 1.58 1.48 1.48 1.45 1.35 1.34 1.33 1.27 1.17 1.16 1.13 1.12 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="25">5 6 2 2 6 5 6 2 2 4 1 2 2 1 5 2 1 2 2 2 2 4 2 2 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="25">S S D:xz D:yz S S S D:z2 D:z2 P:z P:z D:yz D:xy P:z S D:z2 P:z D:yz D:z2 D:xz D:xy P:z D:x2-y2 D:xy P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="25"
                               units="nonsi:electronvolt">-3.937 1.436 -2.893 -2.893 1.436 -3.937 1.436 -2.893 -2.893 -0.671 -9.150 -2.893 -2.893 -9.150 -3.937 -2.893 -9.150 -2.893 -2.893 -2.893 -2.893 -0.671 -2.893 -2.893 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="25">1.00 0.00 0.80 0.80 0.00 1.00 0.00 0.80 0.80 0.00 1.33 0.80 0.80 1.33 1.00 0.80 1.33 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="25">95 95 73 88 86 86 73 88 93 88 29 79 88 72 73 94 35 84 85 88 90 73 78 96 71</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="25">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.909</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">876</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">11.22 5.73 5.63 3.92 3.84 3.18 3.12 2.31 2.18 1.90 1.88 1.87 1.87 1.84 1.70 1.60 1.50 1.42 1.38 1.38 1.24 1.20 1.14 1.10 1.10 1.08 1.06 1.05 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 5 2 5 6 5 2 2 2 6 2 2 2 2 2 2 1 4 2 1 1 1 2 5 6 4 2 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">D:xz S D:yz S S S D:z2 D:z2 D:yz S D:x2-y2 D:xy D:xy D:xy D:yz D:z2 P:z P:z D:yz P:z P:z P:z D:xz S S P:y D:x2-y2 D:z2 P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-2.893 -3.937 -2.893 -3.937 1.436 -3.937 -2.893 -2.893 -2.893 1.436 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -0.671 -2.893 -9.150 -9.150 -9.150 -2.893 -3.937 1.436 -0.671 -2.893 -2.893 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.80 1.00 0.80 1.00 0.00 1.00 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 1.33 1.33 1.33 0.80 1.00 0.00 0.00 0.80 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">73 86 88 95 86 79 93 94 84 95 78 90 88 96 89 88 35 88 79 29 71 72 88 82 82 84 89 96 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">877</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">18.03 14.19 11.93 8.51 5.76 4.28 3.94 3.72 3.52 2.12 1.90 1.71 -1.29 -1.29 1.28 -1.28 1.19 -1.16 1.13 1.12 -1.06 1.05 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">5 5 6 6 2 2 2 6 2 5 2 5 4 4 6 4 5 4 6 5 4 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S D:z2 D:xy D:z2 S D:xy S D:xz S P:z P:z S P:z S P:z S S P:z D:xy D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 1.436 -2.893 -2.893 -2.893 1.436 -2.893 -3.937 -2.893 -3.937 -0.671 -0.671 1.436 -0.671 -3.937 -0.671 1.436 -3.937 -0.671 -2.893 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 1.00 0.00 0.00 0.80 0.80 0.80 0.00 0.80 1.00 0.80 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">93 96 96 93 95 96 91 90 90 95 73 90 93 96 95 91 89 95 89 82 94 93 96 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">878</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">19.81 15.75 8.41 8.09 7.13 3.94 3.74 3.63 3.29 2.98 2.57 -2.17 2.14 2.06 2.01 1.91 1.90 -1.73 1.61 -1.57 1.48 -1.46 -1.40 1.36 -1.36 1.27 -1.23 -1.22 1.18 -1.12 -1.05 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">5 6 5 5 6 5 6 6 2 6 2 4 6 5 6 5 2 4 5 4 6 4 4 5 4 2 4 4 2 4 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">S S S S S S S S D:xz S D:xz P:z S S S S D:x2-y2 P:z S P:z S P:z P:z S P:z D:xz P:z P:z D:yz P:z P:z D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 -3.937 1.436 -3.937 1.436 1.436 -2.893 1.436 -2.893 -0.671 1.436 -3.937 1.436 -3.937 -2.893 -0.671 -3.937 -0.671 1.436 -0.671 -0.671 -3.937 -0.671 -2.893 -0.671 -0.671 -2.893 -0.671 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">87 87 89 92 89 84 75 92 82 78 81 92 84 86 86 75 92 87 78 81 83 82 89 83 75 86 84 78 74 86 83 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">0.999</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">879</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">8.21 8.02 7.81 6.07 4.76 4.32 3.77 3.05 3.02 2.77 2.52 2.48 2.44 2.42 2.39 2.32 2.28 2.11 1.95 1.52 1.36 -1.36 1.32 1.32 1.29 1.15 1.14</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">5 5 6 6 5 6 2 5 6 6 2 2 5 5 5 2 6 2 6 5 5 6 4 2 5 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S S S D:xz S S S D:z2 D:xy S S S D:xy S D:z2 S S S S P:x D:xy S D:xy S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 1.436 -3.937 1.436 -2.893 -3.937 1.436 1.436 -2.893 -2.893 -3.937 -3.937 -3.937 -2.893 1.436 -2.893 1.436 -3.937 -3.937 1.436 -0.671 -2.893 -3.937 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.00 1.00 0.00 0.00 1.00 0.00 0.80 1.00 0.00 0.00 0.80 0.80 1.00 1.00 1.00 0.80 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.80 1.00 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">82 96 96 82 89 89 73 88 88 86 93 90 73 95 86 96 90 94 73 84 74 76 95 95 94 73 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.012</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">880</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">11.65 7.56 6.75 6.36 5.55 4.69 3.81 3.49 2.08 2.08 1.81 1.76 -1.76 1.73 1.57 1.24 1.21 1.20 1.19 1.18 1.16 1.09 1.04 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">5 5 5 6 5 2 6 6 2 5 6 2 6 2 2 5 2 2 2 2 2 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S D:xz S S D:yz S S D:xz S D:xz D:yz S D:xy D:xy D:xy D:xz D:x2-y2 D:z2 D:x2-y2 D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 1.436 -3.937 -2.893 1.436 1.436 -2.893 -3.937 1.436 -2.893 1.436 -2.893 -2.893 -3.937 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 1.00 1.00 0.00 1.00 0.80 0.00 0.00 0.80 1.00 0.00 0.80 0.00 0.80 0.80 1.00 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">89 84 87 89 95 73 95 87 86 92 84 86 79 82 83 94 84 96 90 81 84 95 79 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.021</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">881</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">12.66 6.82 6.32 5.35 4.78 4.58 3.81 3.59 2.18 1.97 1.92 1.83 1.81 1.79 1.77 1.77 1.76 1.65 1.53 1.53 1.40 1.38 1.25 1.23 -1.19 1.10 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">5 5 5 6 2 6 6 5 5 6 2 2 2 2 5 2 5 2 5 2 6 2 2 6 6 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">S S S S D:xz S S S S S D:yz D:xz D:xz D:x2-y2 S D:xz S D:xy S D:x2-y2 S D:xy D:x2-y2 S S D:yz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 1.436 -2.893 1.436 1.436 -3.937 -3.937 1.436 -2.893 -2.893 -2.893 -2.893 -3.937 -2.893 -3.937 -2.893 -3.937 -2.893 1.436 -2.893 -2.893 1.436 1.436 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">1.00 1.00 1.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.80 0.80 0.80 0.80 1.00 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.80 0.00 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">82 96 86 82 73 96 86 92 87 92 88 92 87 75 94 74 84 95 95 87 84 93 74 94 81 92 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">882</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="30">8.61 7.16 6.87 6.35 4.90 4.46 3.03 3.00 2.88 2.88 2.07 1.95 1.92 1.65 1.63 1.46 1.45 1.41 1.29 1.27 1.25 1.23 1.22 -1.20 1.13 1.12 1.04 1.04 -1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="30">5 5 6 5 2 5 6 6 5 6 2 2 2 2 6 5 2 1 5 2 5 4 2 5 2 2 4 2 6 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="30">S S S S D:yz S S S S S D:z2 D:x2-y2 D:x2-y2 D:x2-y2 S S D:x2-y2 P:z S D:xy S P:z D:xy S D:z2 D:xy P:x D:xy S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="30"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 -3.937 -2.893 -3.937 1.436 1.436 -3.937 1.436 -2.893 -2.893 -2.893 -2.893 1.436 -3.937 -2.893 -9.150 -3.937 -2.893 -3.937 -0.671 -2.893 -3.937 -2.893 -2.893 -0.671 -2.893 1.436 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="30">1.00 1.00 0.00 1.00 0.80 1.00 0.00 0.00 1.00 0.00 0.80 0.80 0.80 0.80 0.00 1.00 0.80 1.33 1.00 0.80 1.00 0.00 0.80 1.00 0.80 0.80 0.00 0.80 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="30">90 86 90 82 88 92 92 82 84 86 88 78 87 75 96 93 89 29 85 88 76 88 89 80 86 78 83 93 80 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="30">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.054</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">883</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">7.01 6.03 5.36 4.47 4.38 3.72 3.66 3.62 2.86 2.79 2.63 2.44 2.26 2.23 2.14 2.11 -2.07 1.79 1.55 -1.47 1.45 1.41 1.39 1.34 1.26 1.24 1.19 1.18 1.16 1.12 1.10 -1.07 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">5 2 6 2 5 5 5 6 6 6 6 5 6 6 2 5 6 1 6 4 6 5 2 2 5 4 2 2 5 2 5 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S D:xz S D:z2 S S S S S S S S S S D:yz S S P:z S P:x S S D:xy D:x2-y2 S P:x D:xz D:xy S D:xy S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-3.937 -2.893 1.436 -2.893 -3.937 -3.937 -3.937 1.436 1.436 1.436 1.436 -3.937 1.436 1.436 -2.893 -3.937 1.436 -9.150 1.436 -0.671 1.436 -3.937 -2.893 -2.893 -3.937 -0.671 -2.893 -2.893 -3.937 -2.893 -3.937 3.434 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">1.00 0.80 0.00 0.80 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 1.00 0.00 1.33 0.00 0.00 0.00 1.00 0.80 0.80 1.00 0.00 0.80 0.80 1.00 0.80 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">75 73 75 85 92 90 84 92 87 84 88 88 74 90 85 89 76 70 89 92 79 81 93 78 87 86 82 89 74 95 94 97 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.093</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">884</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">10.80 8.11 7.76 5.91 4.75 4.51 3.93 2.44 2.42 2.30 2.07 1.89 1.76 1.59 1.47 1.46 1.43 1.37 1.28 1.25 1.24 -1.23 1.19 1.15 1.13 -1.10 1.09 1.07 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">5 5 6 6 6 5 5 2 6 6 2 2 2 5 5 6 2 2 2 2 2 4 2 5 2 5 2 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">S S S S S S S D:z2 S S D:z2 D:z2 D:x2-y2 S S S D:yz D:z2 D:yz D:xy D:z2 P:z D:xy S D:xy S D:z2 S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 1.436 1.436 -3.937 -3.937 -2.893 1.436 1.436 -2.893 -2.893 -2.893 -3.937 -3.937 1.436 -2.893 -2.893 -2.893 -2.893 -2.893 -0.671 -2.893 -3.937 -2.893 -3.937 -2.893 -3.937 1.436</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 0.80 0.80 0.80 1.00 1.00 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.00 0.80 1.00 0.80 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">78 90 78 90 75 75 94 85 87 94 95 84 79 87 83 89 86 96 88 88 93 80 95 92 93 77 91 80 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.100</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">885</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="24">13.37 10.43 7.58 5.87 4.40 4.30 3.31 2.91 2.59 2.15 2.09 1.97 1.82 1.67 1.66 1.44 -1.34 1.30 1.28 1.23 1.22 -1.16 -1.13 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="24">5 6 5 6 6 5 2 5 5 2 5 6 2 2 5 2 2 2 2 6 6 4 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="24">S S S S S S D:xz S S D:xz S S D:yz D:z2 S D:x2-y2 S D:x2-y2 D:yz S S P:z S D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="24"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 1.436 1.436 -3.937 -2.893 -3.937 -3.937 -2.893 -3.937 1.436 -2.893 -2.893 -3.937 -2.893 3.434 -2.893 -2.893 1.436 1.436 -0.671 -3.937 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="24">1.00 0.00 1.00 0.00 0.00 1.00 0.80 1.00 1.00 0.80 1.00 0.00 0.80 0.80 1.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="24">78 78 75 89 75 74 82 89 90 81 84 74 86 84 91 74 105 92 92 91 90 78 77 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="24">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.144</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">886</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">8.11 7.05 6.12 4.88 4.83 4.07 4.02 3.72 3.18 -2.76 2.70 2.68 2.48 2.35 2.26 2.19 -1.79 1.73 1.70 1.68 1.67 1.66 1.65 1.61 1.61 1.49 1.43 -1.39 1.37 1.23 1.23 -1.18 1.17 -1.15 -1.09 1.09 1.04 -1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">6 5 5 6 6 6 5 5 5 4 5 6 2 5 2 5 4 6 2 6 2 5 6 6 2 2 6 4 2 2 5 2 2 5 4 2 5 4 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S P:x S S D:xy S D:z2 S P:x S D:xy S D:yz S S S D:x2-y2 D:z2 S P:x D:x2-y2 D:xz S S D:z2 S P:y D:yz S P:x P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">1.436 -3.937 -3.937 1.436 1.436 1.436 -3.937 -3.937 -3.937 -0.671 -3.937 1.436 -2.893 -3.937 -2.893 -3.937 -0.671 1.436 -2.893 1.436 -2.893 -3.937 1.436 1.436 -2.893 -2.893 1.436 -0.671 -2.893 -2.893 -3.937 3.434 -2.893 -3.937 -0.671 -2.893 -3.937 -0.671 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.80 1.00 0.80 1.00 0.00 0.00 0.80 0.00 0.80 1.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 1.00 0.00 0.80 1.00 0.00 0.80 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">95 79 95 93 79 84 75 94 93 95 81 96 90 84 93 96 93 87 96 91 85 91 75 81 74 94 94 96 78 90 88 99 85 85 84 94 90 94 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.196</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">887</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">5.09 4.34 3.61 3.38 3.23 2.71 2.68 2.62 2.57 2.56 -2.47 2.42 2.35 2.18 2.18 2.15 2.15 2.08 1.94 1.85 1.84 1.82 1.76 1.59 1.58 1.56 1.54 1.51 1.51 1.43 1.39 1.36 1.34 1.29 1.18 1.18 -1.15 1.08 1.07 1.07</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">2 6 5 2 6 5 4 6 1 6 6 6 2 2 5 5 6 6 5 2 2 5 6 5 5 2 6 6 2 5 5 2 6 2 6 5 4 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">D:z2 S S D:yz S S P:z S P:z S S S D:xy D:xz S S S S S D:yz D:xz S S S S D:x2-y2 S S D:xz S S D:z2 S D:xz S S P:y D:yz D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-2.893 1.436 -3.937 -2.893 1.436 -3.937 -0.671 1.436 -9.150 1.436 1.436 1.436 -2.893 -2.893 -3.937 -3.937 1.436 1.436 -3.937 -2.893 -2.893 -3.937 1.436 -3.937 -3.937 -2.893 1.436 1.436 -2.893 -3.937 -3.937 -2.893 1.436 -2.893 1.436 -3.937 -0.671 -2.893 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">0.80 0.00 1.00 0.80 0.00 1.00 0.00 0.00 1.33 0.00 0.00 0.00 0.80 0.80 1.00 1.00 0.00 0.00 1.00 0.80 0.80 1.00 0.00 1.00 1.00 0.80 0.00 0.00 0.80 1.00 1.00 0.80 0.00 0.80 0.00 1.00 0.00 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">85 92 90 85 84 74 85 74 70 90 80 82 85 82 78 73 86 89 95 87 81 82 85 86 92 75 96 78 85 84 89 86 95 92 76 88 82 81 78 96</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.224</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">888</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">9.69 9.17 6.30 4.54 4.18 4.04 4.00 -3.55 3.54 3.43 -3.43 3.28 3.10 2.98 2.78 1.99 1.95 1.88 1.84 1.79 -1.73 1.69 1.68 -1.60 1.48 1.42 -1.39 1.36 -1.29 -1.23 1.22 1.20 1.17 -1.16 -1.15 1.12 1.11 1.09 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">6 5 6 5 6 5 6 4 1 6 5 5 6 5 5 1 6 2 2 6 4 2 5 4 6 2 4 5 3 4 5 2 2 6 4 1 2 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S S S S S S S P:x S S S S S S S S S D:z2 S S P:x S S P:x S D:xz P:x S D:z2 P:x S D:yz D:z2 S P:x S D:yz D:xy D:xz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">1.436 -3.937 1.436 -3.937 1.436 -3.937 1.436 -0.671 -6.607 1.436 -3.937 -3.937 1.436 -3.937 -3.937 -6.607 1.436 -2.893 3.434 1.436 -0.671 3.434 -3.937 -0.671 1.436 -2.893 -0.671 -3.937 3.340 -0.671 -3.937 -2.893 -2.893 1.436 -0.671 -6.607 -2.893 -2.893 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 1.00 0.00 0.00 1.00 0.80 0.80 0.00 0.00 1.00 0.80 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">86 86 93 93 83 95 95 86 102 78 76 87 87 83 74 103 74 95 103 79 95 102 85 93 89 79 78 75 77 87 73 89 84 76 84 100 79 96 78 79</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb H Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.249</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">889</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">6.81 6.55 6.45 6.30 5.95 5.73 5.05 4.46 4.32 -3.64 -3.59 3.30 3.08 2.93 2.80 2.65 2.64 2.46 2.43 2.26 2.23 -2.17 1.97 1.88 -1.85 -1.73 -1.66 -1.61 1.54 1.41 1.27 1.27 1.26 -1.24 1.14 1.10 -1.07 1.06 1.06</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">6 5 6 5 6 6 6 5 5 4 5 6 5 6 5 2 2 5 5 6 2 6 5 5 4 4 4 4 2 2 6 6 6 4 2 2 4 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">S S S S S S S S S P:y S S S S S D:x2-y2 D:xz S S S D:yz S S S P:y P:y P:y P:y D:xz D:xz S S S P:y D:z2 D:x2-y2 P:y D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">1.436 -3.937 1.436 -3.937 1.436 1.436 1.436 -3.937 -3.937 -0.671 -3.937 1.436 -3.937 1.436 -3.937 -2.893 -2.893 -3.937 -3.937 1.436 -2.893 1.436 -3.937 -3.937 -0.671 -0.671 -0.671 -0.671 -2.893 -2.893 1.436 1.436 1.436 -0.671 -2.893 -2.893 -0.671 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.80 0.80 1.00 1.00 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">82 93 93 94 94 84 90 82 84 93 80 91 91 81 90 75 74 81 88 92 87 80 73 79 82 96 84 95 87 92 75 73 79 92 96 87 90 86 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">890</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">7.04 5.32 5.08 4.97 4.59 4.38 4.34 4.01 3.93 3.50 3.27 2.97 2.86 2.83 2.80 2.77 2.73 2.70 2.58 2.22 2.11 1.96 1.94 1.91 1.84 1.78 1.77 1.76 1.69 -1.61 1.57 -1.44 -1.43 -1.42 1.40 1.36 1.33 1.29 1.26 1.24 -1.14 1.11</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">6 5 5 5 5 2 6 5 6 6 4 2 6 6 6 1 1 5 5 6 6 2 1 2 1 2 5 6 2 4 6 4 4 4 2 5 2 2 2 5 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S D:z2 S S S S P:z D:yz S S S P:z S S S S S D:z2 S S S D:xz S S S P:x S P:z P:x P:y S S D:xy S S S D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">1.436 -3.937 -3.937 -3.937 -3.937 -2.893 1.436 -3.937 1.436 1.436 -0.671 -2.893 1.436 1.436 1.436 -9.150 -6.607 -3.937 -3.937 1.436 1.436 -2.893 -6.607 3.434 -6.607 -2.893 -3.937 1.436 3.434 -0.671 1.436 -0.671 -0.671 -0.671 3.434 -3.937 -2.893 3.434 3.434 -3.937 3.340 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">0.00 1.00 1.00 1.00 1.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 1.00 1.00 1.00 0.00 0.00 0.80 1.00 0.00 1.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">75 82 95 75 92 85 84 84 92 95 85 85 82 74 90 70 101 96 74 96 87 80 100 104 104 85 87 85 101 92 89 87 75 82 100 77 85 105 102 89 80 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb H H H Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb H H Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">891</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">9.78 9.02 8.90 7.40 6.76 6.69 6.03 5.49 4.97 4.31 -4.04 3.86 3.60 2.99 2.36 -2.28 2.26 2.11 2.09 -2.05 2.00 1.98 1.89 -1.77 1.70 1.59 -1.25 1.24 1.21 -1.13 -1.04 -1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">6 5 5 5 6 5 6 6 6 5 4 5 2 5 5 4 6 5 5 4 6 6 2 5 2 6 4 6 6 4 4 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S P:x S D:z2 S S P:z S S S P:z S S D:z2 S D:xy S P:x S S P:y P:z P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">1.436 -3.937 -3.937 -3.937 1.436 -3.937 1.436 1.436 1.436 -3.937 -0.671 -3.937 -2.893 -3.937 -3.937 -0.671 1.436 -3.937 -3.937 -0.671 1.436 1.436 -2.893 -3.937 -2.893 1.436 -0.671 1.436 1.436 -0.671 -0.671 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">75 92 75 81 90 96 81 92 96 90 92 93 80 86 88 90 93 83 89 96 86 83 85 85 85 94 75 89 80 93 75 80 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.428</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">892</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">16.54 13.93 9.33 8.36 5.24 5.00 4.52 3.77 3.42 3.34 3.30 -3.17 3.05 2.86 2.82 2.56 2.20 2.18 2.12 2.02 1.78 -1.74 1.55 1.54 -1.53 -1.49 -1.44 -1.42 -1.28 1.08 -1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">6 5 6 5 5 5 5 5 5 5 6 4 6 5 6 6 6 5 6 6 2 4 6 6 5 4 4 4 4 2 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">S S S S S S S S S S S P:z S S S S S S S S D:xy P:y S S S P:y P:z P:y P:x D:yz P:x D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">1.436 -3.937 1.436 -3.937 -3.937 -3.937 -3.937 -3.937 -3.937 -3.937 1.436 -0.671 1.436 -3.937 1.436 1.436 1.436 -3.937 1.436 1.436 -2.893 -0.671 1.436 1.436 -3.937 -0.671 -0.671 -0.671 -0.671 -2.893 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">78 78 75 75 84 91 93 82 95 87 91 78 93 89 82 89 87 94 94 84 85 84 95 83 81 93 75 82 84 76 86 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.489</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">893</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">15.50 11.08 9.11 4.20 2.88 2.19 2.15 2.12 1.93 1.77 1.66 1.65 1.62 1.55 -1.54 1.50 1.49 1.48 1.47 1.46 -1.45 1.42 1.39 -1.35 -1.35 1.34 -1.33 1.32 1.32 1.28 1.24 1.17 1.16 1.15 1.12 1.11 1.09 1.09 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">2 5 2 5 6 5 6 2 6 5 1 2 5 6 6 5 5 2 2 2 3 1 5 6 4 2 4 1 2 2 1 5 1 6 2 4 2 5 5 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">D:xy S D:z2 S S S S D:x2-y2 S S P:z D:x2-y2 S S S S S D:yz D:yz D:z2 D:xy P:x S S P:y D:xz P:y P:y D:z2 D:xz P:z S P:z S D:xz P:y D:z2 S S P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-2.893 -3.937 -2.893 -3.937 1.436 -3.937 1.436 -2.893 1.436 -3.937 -9.150 -2.893 -3.937 1.436 1.436 -3.937 -3.937 -2.893 -2.893 -2.893 3.340 -9.150 -3.937 1.436 -0.671 -2.893 -0.671 -9.150 -2.893 -2.893 -9.150 -3.937 -9.150 1.436 -2.893 -0.671 -2.893 -3.937 -3.937 -9.150</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">0.80 1.00 0.80 1.00 0.00 1.00 0.00 0.80 0.00 1.00 1.33 0.80 1.00 0.00 0.00 1.00 1.00 0.80 0.80 0.80 0.00 1.33 1.00 0.00 0.00 0.80 0.00 1.33 0.80 0.80 1.33 1.00 1.33 0.00 0.80 0.00 0.80 1.00 1.00 1.33</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">85 81 85 76 87 90 96 76 90 80 68 81 77 79 76 96 87 87 76 81 81 55 82 85 87 82 81 68 80 87 70 79 55 81 85 85 96 95 88 26</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb O Nb O Nb Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.527</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">894</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">13.62 10.59 4.63 4.36 3.30 2.97 2.95 2.85 2.67 2.28 -2.12 2.05 2.04 1.96 1.90 1.81 1.71 -1.69 1.56 1.46 1.37 1.36 -1.25 1.23 1.21 1.20 1.06 1.05 1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 5 2 2 2 5 4 2 2 5 5 2 1 5 6 6 5 4 2 2 6 5 6 1 2 1 6 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">D:yz S D:xy D:xy D:x2-y2 S P:x D:x2-y2 D:z2 S S D:z2 P:x S S S S P:x D:yz D:xy S S S P:x D:z2 P:z S S D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-2.893 -3.937 -2.893 -2.893 -2.893 -3.937 -0.671 -2.893 -2.893 -3.937 -3.937 -2.893 -9.150 -3.937 1.436 1.436 -3.937 -0.671 -2.893 -2.893 1.436 -3.937 1.436 -9.150 -2.893 -9.150 1.436 -3.937 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.80 1.00 0.80 0.80 0.80 1.00 0.00 0.80 0.80 1.00 1.00 0.80 1.33 1.00 0.00 0.00 1.00 0.00 0.80 0.80 0.00 1.00 0.00 1.33 0.80 1.33 0.00 1.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">73 91 73 80 77 81 73 73 73 78 77 96 71 83 91 79 79 91 77 91 78 95 77 45 80 46 81 80 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.601</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">895</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">13.66 11.35 6.02 5.18 5.10 4.32 -4.15 4.02 3.68 3.65 3.49 2.95 2.94 2.85 2.80 2.73 2.43 2.37 2.19 1.97 -1.88 -1.79 -1.69 1.62 1.47 1.33 1.32 -1.28 1.24 1.23 -1.20 1.13 -1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">5 6 5 6 5 6 6 5 5 5 5 6 5 6 6 6 5 2 2 2 4 4 4 5 2 2 5 3 2 5 4 6 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S S S S S S S S S S S S S D:xz D:z2 D:z2 P:y P:x P:y S D:xz D:xy S D:yz D:xz S P:x S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 1.436 -3.937 1.436 1.436 -3.937 -3.937 -3.937 -3.937 1.436 -3.937 1.436 1.436 1.436 -3.937 -2.893 -2.893 -2.893 -0.671 -0.671 -0.671 -3.937 -2.893 -2.893 -3.937 3.340 -2.893 -3.937 -0.671 1.436 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.80 0.80 0.80 0.00 0.00 0.00 1.00 0.80 0.80 1.00 0.00 0.80 1.00 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">94 94 74 74 81 90 80 90 91 77 85 79 79 89 81 91 83 88 88 77 96 87 95 87 77 77 88 94 89 89 89 84 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">896</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">25.35 16.53 11.53 8.81 7.83 7.04 4.65 3.95 -3.45 3.35 -2.65 -2.41 2.29 -2.16 1.97 -1.89 1.66 1.57 1.54 -1.51 1.45 1.44 1.41 1.40 1.40 1.38 -1.32 1.31 1.30 1.25 -1.22 1.22 1.11 -1.08 -1.07 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">5 6 5 5 6 6 5 6 4 5 4 5 5 6 2 4 5 5 5 4 2 5 5 6 2 2 4 6 2 2 4 1 1 3 4 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S S S P:x S P:y S S S D:xy P:z S S S P:y D:x2-y2 S S S D:xz D:xz P:y S D:yz D:z2 P:z S S D:xy P:x S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 -3.937 1.436 1.436 -3.937 1.436 -0.671 -3.937 -0.671 -3.937 -3.937 1.436 -2.893 -0.671 -3.937 -3.937 -3.937 -0.671 -2.893 -3.937 -3.937 1.436 -2.893 -2.893 -0.671 1.436 -2.893 -2.893 -0.671 -6.607 -6.607 3.340 -0.671 -3.937 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.80 0.00 1.00 1.00 1.00 0.00 0.80 1.00 1.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 0.00 1.00 1.00 0.00 0.00 1.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">79 79 91 74 91 74 94 94 86 85 79 77 96 77 77 96 86 82 92 96 77 84 76 92 77 88 89 84 84 88 77 100 103 79 91 89 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">897</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">31.34 15.65 15.16 10.65 3.71 -3.57 -3.06 -2.87 2.57 -2.56 2.51 2.43 -2.42 2.32 2.15 2.14 2.00 1.74 1.61 1.60 -1.59 -1.58 -1.55 1.54 -1.52 1.51 1.51 1.29 1.28 -1.24 -1.21 1.19 -1.17</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">5 5 6 6 5 4 6 4 2 4 5 6 5 5 5 2 5 6 2 6 4 4 4 5 6 6 6 2 1 5 3 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S S P:x S P:x D:z2 P:x S S S S S D:yz S S D:xz S P:x P:y P:x S S S S D:x2-y2 P:z S D:x2-y2 D:z2 P:y</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 1.436 -3.937 -0.671 1.436 -0.671 -2.893 -0.671 -3.937 1.436 -3.937 -3.937 -3.937 -2.893 -3.937 1.436 -2.893 1.436 -0.671 -0.671 -0.671 -3.937 1.436 1.436 1.436 -2.893 -9.150 -3.937 3.340 -2.893 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 1.00 1.00 1.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.33 1.00 0.00 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">83 74 83 74 87 87 77 89 88 83 90 81 88 86 81 88 94 90 88 87 88 77 84 76 76 86 94 88 29 80 83 80 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.684</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">898</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">12.46 8.22 6.50 5.22 5.09 4.33 3.62 -3.41 3.27 3.26 -2.95 2.86 2.82 2.81 2.67 2.64 2.45 2.33 2.21 2.02 -1.99 1.92 1.90 1.84 -1.81 1.76 1.60 1.56 1.40 1.32 -1.31 1.30 -1.29 1.28 1.28 -1.20 -1.18 1.17 1.11 1.10 -1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">5 5 6 6 2 5 1 5 5 5 4 5 6 6 5 5 1 6 5 2 4 1 5 6 4 5 2 1 6 2 4 6 4 2 2 5 4 2 5 1 4 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S D:z2 S S S S S P:z S S S S S S S S D:xy P:z S S S P:y S D:z2 S S D:yz P:y S P:z S D:xy S P:z S S S P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 1.436 -2.893 -3.937 -6.607 -3.937 -3.937 -3.937 -0.671 -3.937 1.436 1.436 -3.937 -3.937 -6.607 1.436 -3.937 -2.893 -0.671 -6.607 -3.937 1.436 -0.671 -3.937 -2.893 -6.607 1.436 -2.893 -0.671 1.436 -0.671 3.434 -2.893 -3.937 -0.671 3.434 -3.937 -6.607 -0.671 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">1.00 1.00 0.00 0.00 0.80 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.80 0.00 1.00 1.00 0.00 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 1.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">94 78 94 78 80 90 102 76 89 83 78 85 83 96 74 93 104 90 96 93 96 100 79 89 94 75 96 103 74 76 93 93 89 102 80 81 90 104 91 101 94 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb H Nb H Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.818</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">899</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="34">14.65 12.71 8.44 8.08 6.69 6.62 6.53 4.97 4.51 4.17 3.46 3.45 2.77 2.57 -2.24 -1.74 1.64 -1.63 1.58 1.57 1.41 -1.37 -1.32 -1.32 -1.31 -1.20 1.16 1.14 -1.14 -1.13 1.08 1.07 1.06 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="34">5 5 5 5 5 6 6 5 6 6 6 5 6 6 4 4 2 4 5 2 2 4 4 4 4 4 6 2 2 4 1 5 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="34">S S S S S S S S S S S S S S P:x P:x D:xy P:y S D:xy D:x2-y2 P:z P:y P:x P:z P:y S D:xy S P:y S S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="34"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 -3.937 -3.937 1.436 1.436 -3.937 1.436 1.436 1.436 -3.937 1.436 1.436 -0.671 -0.671 -2.893 -0.671 -3.937 -2.893 -2.893 -0.671 -0.671 -0.671 -0.671 -0.671 1.436 -2.893 3.434 -0.671 -6.607 -3.937 -6.607 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="34">1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 1.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="34">79 91 94 85 74 79 91 90 94 74 83 83 90 85 91 96 77 79 84 95 77 79 95 94 90 83 92 90 99 73 101 92 102 86</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="34">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb H Nb H Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.848</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">900</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="29">10.91 7.79 5.52 4.89 4.68 4.03 -3.77 3.75 3.20 -2.27 2.22 2.02 1.94 1.93 1.84 1.82 1.79 1.68 1.49 1.48 1.32 1.32 1.29 1.27 1.24 -1.21 1.19 1.13 1.12</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="29">2 5 5 2 6 2 5 1 6 4 1 2 5 2 6 5 2 2 1 1 2 2 3 1 2 5 2 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="29">D:xy S S D:z2 S D:xy S S S P:x S D:xy S S S S D:xy D:x2-y2 P:y P:x S D:z2 D:z2 P:x D:x2-y2 S D:yz S D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="29"
                               units="nonsi:electronvolt">-2.893 -3.937 -3.937 -2.893 1.436 -2.893 -3.937 -6.607 1.436 -0.671 -6.607 -2.893 -3.937 3.434 1.436 -3.937 -2.893 -2.893 -9.150 -9.150 3.434 -2.893 3.340 -9.150 -2.893 -3.937 -2.893 1.436 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="29">0.80 1.00 1.00 0.80 0.00 0.80 1.00 1.00 0.00 0.00 1.00 0.80 1.00 0.00 0.00 1.00 0.80 0.80 1.33 1.33 0.00 0.80 0.00 1.33 0.80 1.00 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="29">80 80 77 80 85 95 85 102 95 85 103 85 83 102 80 76 73 80 61 50 103 93 85 61 73 90 73 83 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="29">Nb Nb Nb Nb Nb Nb Nb H Nb Nb H Nb Nb H Nb Nb Nb Nb O O H Nb Nb O Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">901</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">26.78 17.01 15.73 8.32 4.51 3.60 -3.50 3.39 2.70 2.56 2.55 -2.49 2.34 2.26 2.25 -2.23 2.15 -2.02 1.60 1.60 1.54 -1.48 -1.38 -1.35 1.28 1.27 1.19 -1.18 -1.18 1.14 -1.13 1.10 1.06 -1.05 -1.03 -1.02 -1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">5 6 5 5 5 5 4 6 5 2 6 4 5 1 5 3 5 4 6 6 2 4 5 4 2 7 2 4 2 2 4 6 5 3 3 4 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S S S S P:y S S D:xy S P:y S S S D:xy S P:x S S S P:x S P:y D:xy S D:z2 P:y S D:z2 P:z S S D:z2 D:xy P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 -3.937 -3.937 -3.937 -0.671 1.436 -3.937 -2.893 1.436 -0.671 -3.937 -6.607 -3.937 3.340 -3.937 -0.671 1.436 1.436 3.434 -0.671 -3.937 -0.671 -2.893 10.233 -2.893 -0.671 3.434 -2.893 -0.671 1.436 -3.937 3.340 3.340 -0.671 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.80 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">81 81 77 85 91 75 87 77 73 85 91 85 94 104 74 81 78 92 73 75 104 85 92 90 80 81 93 80 98 85 78 76 79 81 85 81 80</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.912</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">902</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="33">20.68 9.26 6.27 5.69 5.15 4.95 4.25 4.06 3.38 2.94 2.85 2.53 2.45 2.35 -2.35 2.06 1.73 -1.69 -1.67 1.61 -1.59 -1.56 -1.45 1.44 1.38 -1.38 1.32 -1.30 -1.27 1.17 1.16 1.04 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="33">5 6 5 5 2 5 5 5 5 6 6 2 2 5 5 3 5 4 4 6 5 4 4 5 1 4 2 4 3 6 2 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="33">S S S S D:z2 S S S S S S D:xz D:xz S S D:yz S P:z P:x S S P:y P:x S S P:y D:xy P:y D:xz S S D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="33"
                               units="nonsi:electronvolt">-3.937 1.436 -3.937 -3.937 -2.893 -3.937 -3.937 -3.937 -3.937 1.436 1.436 -2.893 -2.893 -3.937 -3.937 3.340 -3.937 -0.671 -0.671 1.436 -3.937 -0.671 -0.671 -3.937 -6.607 -0.671 -2.893 -0.671 3.340 1.436 3.434 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="33">1.00 0.00 1.00 1.00 0.80 1.00 1.00 1.00 1.00 0.00 0.00 0.80 0.80 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="33">76 76 73 80 77 75 81 91 83 81 91 76 77 94 77 77 90 75 88 83 74 93 76 78 105 74 77 85 76 88 105 89 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="33">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">1.994</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">903</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="21">14.81 8.85 3.74 3.33 3.20 2.65 2.41 2.19 1.93 1.86 1.84 1.84 1.69 1.40 1.29 1.24 1.24 1.24 1.03 1.03 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="21">2 2 2 5 1 2 2 5 1 6 2 2 2 1 2 2 2 2 1 6 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="21">D:x2-y2 D:yz D:x2-y2 S P:y D:x2-y2 D:xy S P:y S D:xz D:z2 D:z2 S D:xz D:yz D:yz D:yz P:y S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="21"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -3.937 -9.150 -2.893 -2.893 -3.937 -9.150 1.436 -2.893 -2.893 -2.893 -6.607 -2.893 -2.893 -2.893 -2.893 -9.150 1.436 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="21">0.80 0.80 0.80 1.00 1.33 0.80 0.80 1.00 1.33 0.00 0.80 0.80 0.80 1.00 0.80 0.80 0.80 0.80 1.33 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="21">76 76 88 81 27 82 85 85 33 82 88 76 80 100 87 82 88 92 67 86 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="21">Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb Nb H Nb Nb Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.073</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">904</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="38">38.23 6.67 6.03 4.72 4.24 3.85 -3.74 3.33 3.26 3.09 2.47 -2.30 -2.14 2.11 -2.05 1.84 1.81 -1.78 -1.67 1.65 1.55 -1.54 -1.46 1.42 -1.41 -1.38 1.36 1.35 1.35 1.34 1.31 1.28 1.22 1.16 -1.09 -1.07 -1.04 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="38">5 5 6 5 2 5 5 2 5 5 6 6 4 5 3 2 7 2 4 3 2 5 5 3 2 1 2 2 5 6 3 2 1 2 4 6 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="38">S S S S D:x2-y2 S S D:xy S S S S P:x S D:xy D:yz S S P:y D:xz D:xy S S D:z2 S S D:xy D:z2 S S D:x2-y2 D:z2 S D:z2 P:x S S S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="38"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 -3.937 -2.893 -3.937 -3.937 -2.893 -3.937 -3.937 1.436 1.436 -0.671 -3.937 3.340 -2.893 10.233 3.434 -0.671 3.340 -2.893 -3.937 -3.937 3.340 3.434 -6.607 -2.893 -2.893 -3.937 1.436 3.340 -2.893 -6.607 -2.893 -0.671 1.436 -6.607 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="38">1.00 1.00 0.00 1.00 0.80 1.00 1.00 0.80 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 1.00 0.80 0.80 1.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 1.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="38">80 73 80 77 77 81 88 77 76 91 81 85 96 74 85 77 80 101 87 96 80 93 90 76 104 104 96 80 83 88 94 95 100 91 91 77 101 85</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="38">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb Nb H Nb Nb Nb H Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.103</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">905</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">21.29 15.09 14.22 8.21 -4.41 -4.40 3.79 3.58 3.54 3.28 3.09 -2.87 2.79 2.69 -2.63 2.58 -2.25 2.12 2.12 -2.02 2.00 -1.89 -1.89 -1.75 -1.72 -1.50 1.48 1.41 1.39 1.38 1.38 1.33 1.30 1.19 1.17 1.16 1.15 1.09 -1.08 1.06 1.04 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">5 5 5 6 5 4 2 6 1 6 6 4 2 2 3 2 4 1 2 5 5 5 6 4 6 5 3 2 2 2 5 7 2 3 3 3 2 3 3 3 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S P:y D:z2 S S S S P:y D:z2 D:x2-y2 D:x2-y2 D:xz P:y S S S S S S P:y S S D:xz D:xz S D:yz S S D:xy D:yz D:xy D:xz D:yz D:xz D:xy D:yz D:z2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 1.436 -3.937 -0.671 -2.893 1.436 -6.607 1.436 1.436 -0.671 -2.893 -2.893 3.340 -2.893 -0.671 -6.607 3.434 -3.937 -3.937 -3.937 1.436 -0.671 1.436 -3.937 3.340 -2.893 3.434 -2.893 -3.937 10.233 -2.893 3.340 3.340 3.340 -2.893 3.340 3.340 3.340 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">1.00 1.00 1.00 0.00 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.80 0.00 0.80 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">77 76 81 81 74 87 77 76 104 85 77 85 80 76 81 76 83 100 104 78 85 83 75 74 73 87 85 77 100 87 94 77 84 87 80 90 83 77 85 96 91 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.180</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">906</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="43">13.85 7.98 7.40 6.15 6.09 4.90 4.79 -3.85 3.57 3.47 3.44 -2.90 2.88 2.78 2.74 2.55 2.33 2.16 2.06 -2.06 -2.05 -1.92 1.91 1.87 1.76 1.67 1.63 1.61 -1.45 -1.44 -1.34 -1.30 1.28 -1.27 1.19 1.11 1.10 1.09 1.07 -1.04 -1.04 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="43">5 5 5 5 5 6 5 4 2 2 5 6 1 6 5 5 6 3 2 5 4 4 6 3 2 3 2 1 3 3 4 5 2 4 3 3 3 3 2 4 5 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">S S S S S S S P:y D:xz D:xz S S S S S S S D:xy D:xz S P:x P:y S D:xz D:z2 D:xy D:xy S D:x2-y2 D:xy P:z S D:xy P:x D:xz D:xz D:z2 D:yz D:x2-y2 P:y S D:z2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="43"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 -3.937 -3.937 1.436 -3.937 -0.671 -2.893 -2.893 -3.937 1.436 -6.607 1.436 -3.937 -3.937 1.436 3.340 -2.893 -3.937 -0.671 -0.671 1.436 3.340 -2.893 3.340 -2.893 -6.607 3.340 3.340 -0.671 -3.937 -2.893 -0.671 3.340 3.340 3.340 3.340 -2.893 -0.671 -3.937 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="43">1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.80 0.80 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 1.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="43">91 88 73 83 85 91 76 87 81 76 74 88 101 73 79 81 83 74 82 96 73 89 77 76 76 87 80 103 83 81 79 92 90 89 81 79 87 89 92 96 93 80 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">907</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="49">20.12 15.65 9.75 8.70 6.98 -5.27 5.19 4.64 4.37 4.03 -3.32 -2.86 2.71 2.64 -2.44 -2.41 2.25 2.20 -2.18 1.89 1.88 1.88 -1.76 1.69 -1.68 -1.62 1.61 -1.60 1.39 1.35 1.31 1.31 1.25 1.25 -1.25 1.20 1.16 -1.13 -1.12 -1.10 -1.10 -1.10 1.08 -1.05 -1.05 1.04 1.04 -1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="49">5 5 1 6 5 4 6 6 5 2 2 5 5 5 3 4 1 6 5 2 5 4 4 5 5 4 6 4 3 2 3 2 3 5 4 7 1 2 3 3 4 5 2 2 4 5 2 3 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="49">S S S S S P:x S S S D:xz S S S S D:x2-y2 P:x S S S D:z2 S P:x P:x S S P:x S P:x D:xz D:x2-y2 D:xy D:z2 D:xy S P:z S S S D:xy D:z2 P:x S D:xy S P:x S D:xy D:x2-y2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="49"
                               units="nonsi:electronvolt">-3.937 -3.937 -6.607 1.436 -3.937 -0.671 1.436 1.436 -3.937 -2.893 3.434 -3.937 -3.937 -3.937 3.340 -0.671 -6.607 1.436 -3.937 -2.893 -3.937 -0.671 -0.671 -3.937 -3.937 -0.671 1.436 -0.671 3.340 -2.893 3.340 -2.893 3.340 -3.937 -0.671 10.233 -6.607 3.434 3.340 3.340 -0.671 -3.937 -2.893 3.434 -0.671 -3.937 -2.893 3.340 1.436</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="49">1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.80 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.80 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="49">88 83 101 77 76 89 83 76 91 76 100 89 78 77 83 84 100 80 84 94 74 74 87 81 87 76 88 88 78 88 76 93 84 90 75 83 102 103 77 88 78 80 83 97 73 85 76 74 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="49">Nb Nb H Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">908</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="27">18.92 12.49 5.29 4.39 3.57 2.99 2.96 -2.96 2.84 -2.73 2.50 2.49 2.43 2.25 1.82 1.78 1.76 1.72 -1.70 1.55 1.51 1.46 1.41 1.21 1.13 1.06 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="27">2 2 3 2 2 2 3 4 3 4 1 3 2 2 3 5 1 1 4 3 1 3 2 1 2 2 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="27">D:z2 D:z2 D:xz D:z2 D:z2 D:xy D:xz P:x D:x2-y2 P:x P:z D:x2-y2 D:yz D:xy D:yz S P:x P:z P:y D:x2-y2 P:x D:x2-y2 D:xy P:z D:x2-y2 D:z2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="27"
                               units="nonsi:electronvolt">-2.893 -2.893 3.340 -2.893 -2.893 -2.893 3.340 -0.671 3.340 -0.671 -9.150 3.340 -2.893 -2.893 3.340 -3.937 -9.150 -9.150 -0.671 3.340 -9.150 3.340 -2.893 -9.150 -2.893 -2.893 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="27">0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.00 0.80 0.80 0.00 1.00 1.33 1.33 0.00 0.00 1.33 0.00 0.80 1.33 0.80 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="27">94 93 96 91 95 94 90 96 95 90 47 91 94 91 96 81 49 61 96 93 48 94 90 36 78 90 95</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="27">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.283</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">909</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="28">5.94 5.76 5.29 4.61 4.57 3.93 3.64 2.36 -2.33 -2.32 2.14 1.84 1.66 1.58 1.45 1.45 1.37 1.30 1.28 1.23 1.22 1.14 -1.10 1.06 1.06 1.04 1.03 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="28">5 2 2 2 2 2 2 3 4 4 2 2 2 2 2 2 1 3 2 6 2 1 6 1 2 2 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="28">S D:xy D:z2 D:z2 D:xy D:yz D:xz D:yz P:y P:y D:z2 D:xy D:xz D:xz D:z2 D:yz P:z D:xy D:x2-y2 S D:xy P:z S P:z D:xy D:xz D:yz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="28"
                               units="nonsi:electronvolt">-3.937 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 -0.671 -0.671 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 3.340 -2.893 1.436 -2.893 -9.150 1.436 -9.150 -2.893 -2.893 3.340 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="28">1.00 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 0.80 0.00 0.80 1.33 0.00 1.33 0.80 0.80 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="28">77 90 84 79 96 79 79 89 78 89 91 79 84 76 95 84 54 86 79 77 85 31 73 53 80 81 78 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="28">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.303</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">910</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">9.65 6.74 4.32 3.51 3.48 3.01 2.96 2.68 -2.37 2.25 2.18 2.17 -2.02 2.00 1.99 1.95 1.92 1.92 1.88 1.78 1.75 1.59 -1.53 1.52 1.50 1.45 1.41 -1.21 1.20 1.19 1.13 1.12 1.04 -1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">2 2 2 2 2 5 3 2 4 3 3 2 4 2 2 2 2 5 1 2 3 6 4 3 2 2 3 4 3 2 6 1 6 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">D:xy D:xy D:z2 D:x2-y2 D:xz S D:xz D:yz P:y D:yz D:xz D:z2 P:z D:yz D:xy D:z2 D:yz S P:z D:x2-y2 D:xz S P:z D:yz D:xy D:x2-y2 D:yz P:z D:z2 D:xy S P:z S P:z D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -2.893 -3.937 3.340 -2.893 -0.671 3.340 3.340 -2.893 -0.671 -2.893 -2.893 -2.893 -2.893 -3.937 -9.150 -2.893 3.340 1.436 -0.671 3.340 -2.893 -2.893 3.340 -0.671 3.340 -2.893 1.436 -9.150 1.436 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.80 0.80 0.80 0.80 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.80 0.80 0.80 0.80 1.00 1.33 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">90 96 79 78 79 76 95 79 89 89 93 94 93 78 78 84 89 91 54 89 86 80 95 93 79 90 94 86 89 85 76 53 91 83 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">911</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="53">6.52 5.30 -5.14 5.12 4.50 4.34 4.24 3.75 3.53 3.46 3.46 -3.30 3.27 3.04 2.86 2.65 2.24 -2.19 2.18 2.13 -2.00 1.96 1.90 -1.85 1.83 -1.83 1.72 1.70 -1.59 1.50 -1.48 1.39 1.38 1.29 1.28 1.28 1.24 1.23 1.22 1.21 1.21 1.20 1.19 1.19 -1.13 1.13 1.12 1.08 1.06 -1.05 1.03 1.02 -1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="53">2 5 5 2 5 2 6 2 3 3 6 4 3 6 5 2 3 4 2 2 4 6 3 4 3 4 1 2 4 2 5 5 3 2 3 2 3 3 2 2 3 3 2 2 5 2 1 3 3 4 2 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="53">D:x2-y2 S S D:x2-y2 S D:xy S D:xy D:xz D:yz S P:x D:xz S S D:yz D:xy P:z D:xy D:x2-y2 P:y S D:x2-y2 P:x D:x2-y2 P:z P:y D:yz P:x D:xz S S D:xy D:xz D:x2-y2 D:yz D:xz D:x2-y2 D:yz D:x2-y2 D:yz D:xz D:xz D:xy S D:z2 P:x D:z2 D:xz P:y D:xz D:yz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="53"
                               units="nonsi:electronvolt">-2.893 -3.937 -3.937 -2.893 -3.937 -2.893 1.436 -2.893 3.340 3.340 1.436 -0.671 3.340 1.436 -3.937 -2.893 3.340 -0.671 -2.893 -2.893 -0.671 1.436 3.340 -0.671 3.340 -0.671 -9.150 -2.893 -0.671 -2.893 -3.937 -3.937 3.340 -2.893 3.340 -2.893 3.340 3.340 -2.893 -2.893 3.340 3.340 -2.893 -2.893 -3.937 -2.893 -9.150 3.340 3.340 -0.671 -2.893 3.340 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="53">0.80 1.00 1.00 0.80 1.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 0.80 1.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 0.80 0.80 1.00 0.80 1.33 0.00 0.00 0.00 0.80 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="53">78 80 88 89 83 91 80 78 89 84 83 89 86 88 74 83 84 84 89 83 89 77 89 87 87 86 37 78 77 74 90 76 81 86 93 89 83 86 74 74 89 79 92 95 73 86 32 84 96 88 83 87 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="53">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.354</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">912</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">9.90 7.89 3.81 -3.78 3.74 3.62 3.43 2.70 2.66 2.27 2.24 2.14 1.98 1.93 1.92 1.79 1.77 -1.73 1.71 -1.51 1.50 1.48 1.46 1.45 1.44 1.36 1.28 1.27 1.23 1.18 1.17 1.14 1.13 1.07 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">2 2 2 5 2 2 5 3 2 3 3 6 1 1 2 2 3 4 2 4 3 6 1 2 3 3 2 3 2 2 5 1 6 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">D:x2-y2 D:xz D:xz S D:xz D:x2-y2 S D:yz D:xy D:x2-y2 D:yz S P:z P:x D:yz D:xy D:z2 P:z D:xy P:x D:z2 S P:y D:yz D:z2 D:z2 D:xy D:xz D:xy D:xz S P:z S D:yz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -3.937 -2.893 -2.893 -3.937 3.340 -2.893 3.340 3.340 1.436 -9.150 -9.150 -2.893 -2.893 3.340 -0.671 -2.893 -0.671 3.340 1.436 -9.150 -2.893 3.340 3.340 -2.893 3.340 -2.893 -2.893 -3.937 -9.150 1.436 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.80 0.80 0.80 1.00 0.80 0.80 1.00 0.00 0.80 0.00 0.00 0.00 1.33 1.33 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.00 1.33 0.80 0.00 0.00 0.80 0.00 0.80 0.80 1.00 1.33 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">75 75 74 85 87 87 88 92 75 92 82 76 27 11 87 90 74 82 96 92 87 85 9 75 92 82 87 95 83 81 83 19 73 91 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">913</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="43">4.52 4.31 3.95 3.22 -3.22 2.35 2.32 2.29 2.25 1.97 1.92 1.90 1.87 1.84 -1.83 1.74 1.74 1.67 1.59 1.52 1.50 1.47 1.42 -1.39 1.38 1.35 1.30 1.29 1.24 1.22 -1.21 1.19 1.19 1.15 -1.13 1.13 1.12 1.10 -1.09 1.08 1.07 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="43">2 2 2 2 5 2 2 3 6 2 3 5 2 2 4 1 2 2 3 2 3 2 2 5 3 2 3 2 6 3 4 3 1 5 4 3 3 3 4 2 2 2 6</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="43">D:xy D:xz D:xz D:xy S D:xz D:xz D:xz S D:x2-y2 D:z2 S D:yz D:xz P:z P:z D:x2-y2 D:z2 D:xz D:x2-y2 D:x2-y2 D:xy D:x2-y2 S D:yz D:xy D:yz D:xz S D:xy P:y D:yz P:z S P:x D:z2 D:z2 D:yz P:z D:xz D:yz D:xy S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="43"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -2.893 -3.937 -2.893 -2.893 3.340 1.436 -2.893 3.340 -3.937 -2.893 -2.893 -0.671 -9.150 -2.893 -2.893 3.340 -2.893 3.340 -2.893 -2.893 -3.937 3.340 -2.893 3.340 -2.893 1.436 3.340 -0.671 3.340 -9.150 -3.937 -0.671 3.340 3.340 3.340 -0.671 -2.893 -2.893 -2.893 1.436</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="43">0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.00 0.00 0.80 0.00 1.00 0.80 0.80 0.00 1.33 0.80 0.80 0.00 0.80 0.00 0.80 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="43">90 74 75 96 73 82 81 95 73 74 92 91 74 87 93 27 78 91 93 75 75 94 89 94 93 80 91 92 91 92 75 75 19 80 75 81 74 82 82 76 92 89 88</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="43">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.422</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">914</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">9.20 7.85 7.56 6.47 6.45 5.94 5.02 -4.93 4.79 -4.77 3.84 3.52 3.07 3.03 -2.96 2.79 2.58 2.55 -2.49 -2.23 -2.23 2.16 2.08 2.00 1.95 1.70 1.67 1.57 -1.53 1.51 1.41 1.40 1.39 1.32 -1.26 1.18 1.17 1.16 -1.10 1.07 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">2 5 5 5 3 5 2 4 6 6 6 3 3 2 4 6 2 2 5 5 5 5 2 2 3 2 2 5 5 3 2 2 5 3 4 6 3 1 6 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">D:z2 S S S D:yz S D:z2 P:y S S S D:x2-y2 D:xz D:z2 P:x S D:x2-y2 D:xz S S S S D:z2 D:xy D:z2 D:xy D:xy S S D:xz D:x2-y2 D:xz S D:yz P:x S D:xy P:z S D:x2-y2 D:xy</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-2.893 -3.937 -3.937 -3.937 3.340 -3.937 -2.893 -0.671 1.436 1.436 1.436 3.340 3.340 -2.893 -0.671 1.436 -2.893 -2.893 -3.937 -3.937 -3.937 -3.937 -2.893 -2.893 3.340 -2.893 -2.893 -3.937 -3.937 3.340 -2.893 -2.893 -3.937 3.340 -0.671 1.436 3.340 -9.150 1.436 3.340 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">0.80 1.00 1.00 1.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 1.00 1.00 1.00 1.00 0.80 0.80 0.00 0.80 0.80 1.00 1.00 0.00 0.80 0.80 1.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">91 80 77 91 96 73 95 96 77 73 80 93 96 94 96 91 79 81 78 96 94 79 93 91 73 90 96 85 90 94 83 82 81 93 73 76 92 39 90 95 74</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.445</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">915</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="39">4.84 3.81 3.44 3.37 3.23 3.04 2.87 2.86 2.59 2.52 2.23 2.22 -2.10 2.05 1.99 -1.91 1.87 1.81 1.67 1.65 1.61 1.52 1.50 -1.48 -1.47 1.45 1.42 1.37 1.33 1.33 1.31 1.28 1.27 1.26 1.26 1.24 -1.19 1.18 -1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="39">2 2 2 5 2 5 2 2 2 3 3 2 4 3 2 4 2 2 3 2 2 3 3 4 4 5 3 1 1 3 1 5 2 5 2 2 5 3 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="39">D:yz D:x2-y2 D:z2 S D:yz S D:x2-y2 D:xy D:yz D:xy D:xz D:xy P:x D:x2-y2 D:xz P:x D:xz D:xz D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy P:x P:x S D:x2-y2 P:x P:x D:x2-y2 S S D:yz S D:yz D:x2-y2 S D:xz P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="39"
                               units="nonsi:electronvolt">-2.893 -2.893 -2.893 -3.937 -2.893 -3.937 -2.893 -2.893 -2.893 3.340 3.340 -2.893 -0.671 3.340 -2.893 -0.671 -2.893 -2.893 3.340 -2.893 -2.893 3.340 3.340 -0.671 -0.671 -3.937 3.340 -9.150 -9.150 3.340 -6.607 -3.937 -2.893 -3.937 -2.893 -2.893 -3.937 3.340 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="39">0.80 0.80 0.80 1.00 0.80 1.00 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.33 0.00 1.00 1.00 0.80 1.00 0.80 0.80 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="39">83 74 83 73 86 76 75 94 74 82 89 91 87 87 92 84 83 74 87 86 87 92 84 82 89 85 84 11 2 93 103 94 75 91 92 92 88 84 77</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="39">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb H Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.459</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">916</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="56">10.04 9.72 8.98 6.85 6.55 6.32 6.15 4.89 -4.77 4.66 -4.44 4.00 3.97 3.72 3.59 3.26 3.09 -3.08 2.29 2.25 -2.22 -2.20 -2.17 -2.10 -1.98 -1.95 1.94 1.90 1.77 1.64 1.64 1.59 -1.53 -1.53 1.50 -1.46 1.44 -1.42 -1.33 -1.31 1.25 1.25 1.24 -1.18 -1.16 -1.13 1.13 1.12 1.12 -1.11 -1.09 1.09 -1.08 -1.08 1.08 1.08</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="56">5 5 5 6 2 6 5 6 6 2 4 5 6 5 5 6 3 5 1 3 5 4 5 4 5 6 3 3 2 3 2 3 3 6 3 5 2 3 5 6 3 1 1 4 4 4 3 3 2 4 6 6 5 4 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="56">S S S S D:xz S S S S D:xz P:x S S S S S D:xz S S D:z2 S P:y S P:y S S D:z2 D:z2 D:xy D:yz D:xy D:z2 D:xz S D:xy S D:xy D:x2-y2 S S D:yz S S P:z P:x P:x D:xz D:yz D:yz P:y S S S P:x D:xz D:xz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="56"
                               units="nonsi:electronvolt">-3.937 -3.937 -3.937 1.436 -2.893 1.436 -3.937 1.436 1.436 -2.893 -0.671 -3.937 1.436 -3.937 -3.937 1.436 3.340 -3.937 -6.607 3.340 -3.937 -0.671 -3.937 -0.671 -3.937 1.436 3.340 3.340 -2.893 3.340 -2.893 3.340 3.340 1.436 3.340 -3.937 -2.893 3.340 -3.937 1.436 3.340 -6.607 -6.607 -0.671 -0.671 -0.671 3.340 3.340 -2.893 -0.671 1.436 1.436 -3.937 -0.671 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="56">1.00 1.00 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.80 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="56">88 83 77 77 81 76 76 83 88 82 89 74 80 80 91 91 89 78 101 87 75 75 89 87 79 85 81 85 81 87 80 92 76 73 92 90 90 88 94 78 75 103 100 75 78 87 96 94 75 92 75 81 85 96 93 92</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="56">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">917</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="36">3.27 3.22 3.09 2.87 2.76 2.51 2.37 2.35 2.26 2.00 2.00 1.95 1.84 -1.83 1.83 1.70 1.69 1.67 1.66 -1.64 1.64 1.64 1.63 1.56 1.54 1.42 1.39 1.35 1.25 1.16 1.15 1.14 1.12 -1.10 1.09 -1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="36">2 3 2 2 2 2 2 3 3 2 2 3 2 4 3 2 2 2 2 4 3 3 2 1 3 2 2 3 2 2 2 2 3 4 3 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="36">D:x2-y2 D:x2-y2 D:x2-y2 D:xy D:x2-y2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:x2-y2 D:xy D:yz D:xy P:z D:yz D:xy D:x2-y2 D:yz D:x2-y2 P:y D:xy D:x2-y2 D:z2 P:x D:x2-y2 D:x2-y2 D:xz D:z2 D:z2 D:xy D:x2-y2 D:xy D:xy P:x D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="36"
                               units="nonsi:electronvolt">-2.893 3.340 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 3.340 -2.893 -2.893 3.340 -2.893 -0.671 3.340 -2.893 -2.893 -2.893 -2.893 -0.671 3.340 3.340 -2.893 -9.150 3.340 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 -2.893 3.340 -0.671 3.340 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="36">0.80 0.00 0.80 0.80 0.80 0.80 0.80 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.80 1.33 0.00 0.80 0.80 0.00 0.80 0.80 0.80 0.80 0.00 0.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="36">79 86 76 77 78 77 83 89 84 89 80 84 78 84 86 79 84 74 74 86 82 87 79 54 92 92 79 84 91 89 75 84 83 82 83 81</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="36">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.571</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">918</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">5.85 -4.55 4.51 3.86 3.68 3.45 3.42 3.07 2.83 2.58 -2.28 2.23 2.10 2.08 2.02 2.01 1.95 1.89 1.85 1.68 -1.68 1.64 1.60 1.60 1.58 1.55 1.46 1.43 -1.42 1.37 -1.33 1.29 1.27 1.26 1.22 -1.12 1.12 1.07 -1.02 1.01 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">5 5 6 2 3 5 3 2 3 3 4 3 3 2 2 2 3 3 2 2 4 5 2 5 3 2 6 2 4 3 5 2 3 3 3 4 2 2 4 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S S D:z2 D:z2 S D:z2 D:x2-y2 D:xy D:z2 P:z D:x2-y2 D:xy D:yz D:yz D:xy D:z2 D:x2-y2 D:xy S P:y S D:x2-y2 S D:z2 D:z2 S D:x2-y2 P:y D:yz S D:z2 D:yz D:z2 D:xz P:z D:x2-y2 D:z2 P:x D:x2-y2 D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 -2.893 3.340 -3.937 3.340 -2.893 3.340 3.340 -0.671 3.340 3.340 -2.893 -2.893 -2.893 3.340 3.340 -2.893 3.434 -0.671 -3.937 -2.893 -3.937 3.340 -2.893 1.436 -2.893 -0.671 3.340 -3.937 -2.893 3.340 3.340 3.340 -0.671 -2.893 -2.893 -0.671 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">1.00 1.00 0.00 0.80 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">80 90 80 80 82 77 87 74 75 92 82 90 82 74 92 94 74 93 93 105 93 91 79 79 81 90 77 93 90 93 85 94 75 76 82 92 92 74 82 81 84</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.606</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">919</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">6.23 -4.79 4.72 4.00 -3.16 -2.77 2.72 2.72 2.70 2.64 2.57 2.49 2.30 2.30 2.25 2.15 2.11 2.09 2.08 1.97 1.96 1.86 -1.83 1.73 1.72 -1.64 1.52 1.49 1.48 1.46 1.43 1.40 1.28 1.20 1.18 1.17 1.17 1.16 1.11 1.08 1.07 1.06 1.05 1.03 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">2 4 3 3 5 5 5 3 4 1 2 2 5 5 3 5 5 3 2 3 2 3 4 5 2 5 3 4 6 6 2 2 3 3 3 2 6 4 2 1 2 3 1 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="45">D:xy P:x D:xz D:xz S S S D:xz P:z S D:xy D:z2 S S D:xy S S D:xz D:xz D:xy D:yz D:x2-y2 P:x S D:xz S D:x2-y2 P:z S S D:xz D:xz D:xz D:xy D:z2 D:z2 S P:z D:xz S D:yz D:x2-y2 P:x S D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="45"
                               units="nonsi:electronvolt">-2.893 -0.671 3.340 3.340 -3.937 -3.937 -3.937 3.340 -0.671 -6.607 -2.893 -2.893 -3.937 -3.937 3.340 -3.937 -3.937 3.340 -2.893 3.340 -2.893 3.340 -0.671 -3.937 -2.893 -3.937 3.340 -0.671 1.436 1.436 -2.893 -2.893 3.340 3.340 3.340 -2.893 1.436 -0.671 -2.893 -6.607 -2.893 3.340 -9.150 1.436 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="45">0.80 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.80 0.80 1.00 1.00 0.00 1.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.80 0.00 1.33 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="45">94 84 84 89 78 73 76 86 83 104 93 77 81 77 84 94 80 78 77 78 77 78 89 91 74 75 95 77 76 80 76 89 79 86 88 78 77 79 84 98 83 83 25 73 91</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="45">Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb O Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.663</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">920</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="57">5.37 4.44 4.38 -4.30 -3.83 -3.79 3.44 3.15 3.10 3.03 2.89 2.69 2.45 2.40 2.28 2.13 2.11 1.95 1.90 1.88 1.87 1.86 -1.85 1.77 1.76 1.73 1.69 1.68 1.63 1.61 1.57 1.55 1.54 1.53 1.49 1.49 -1.48 -1.42 1.36 1.36 1.28 1.25 -1.25 1.24 1.23 1.20 1.15 1.09 1.08 -1.07 -1.06 1.05 1.04 1.03 -1.02 1.01 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="57">3 3 2 5 4 4 6 3 3 5 3 4 2 5 5 3 5 2 2 4 2 3 4 3 3 4 5 2 3 5 3 3 3 4 3 2 5 5 3 3 3 3 5 2 2 3 2 6 3 4 4 2 3 3 4 1 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="57">D:z2 D:xy D:xz S P:z P:y S D:z2 D:yz S D:z2 P:z D:xz S S D:yz S D:x2-y2 D:z2 P:z D:xz D:z2 P:z D:xz D:yz P:x S S D:xy S D:z2 D:yz D:z2 P:z D:xz D:xy S S D:x2-y2 D:xz D:yz D:xz S D:z2 D:x2-y2 D:xz D:x2-y2 S D:xy P:y P:z D:xy D:xz D:xy P:y P:x S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="57"
                               units="nonsi:electronvolt">3.340 3.340 -2.893 -3.937 -0.671 -0.671 1.436 3.340 3.340 -3.937 3.340 -0.671 -2.893 -3.937 -3.937 3.340 -3.937 -2.893 -2.893 -0.671 -2.893 3.340 -0.671 3.340 3.340 -0.671 -3.937 3.434 3.340 -3.937 3.340 3.340 3.340 -0.671 3.340 -2.893 -3.937 -3.937 3.340 3.340 3.340 3.340 -3.937 -2.893 -2.893 3.340 -2.893 1.436 3.340 -0.671 -0.671 -2.893 3.340 3.340 -0.671 -9.150 -6.607</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="57">0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 1.00 1.00 0.00 1.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="57">92 75 76 75 92 92 76 87 92 88 82 81 81 80 91 73 81 79 90 76 82 75 75 91 87 80 79 105 92 83 74 75 81 74 96 95 73 90 85 75 91 90 92 80 81 82 84 80 80 87 82 93 93 86 93 22 100</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="57">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">921</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">6.27 5.49 -4.54 3.58 3.46 3.16 3.10 3.03 2.80 2.63 2.62 2.42 -2.42 2.20 2.11 2.06 1.93 1.92 1.89 1.72 -1.65 1.61 1.59 1.57 1.56 1.53 -1.42 -1.38 1.37 1.34 1.30 1.26 1.24 1.23 1.23 1.22 -1.19 -1.18 1.08 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">3 5 4 2 2 3 3 4 3 6 3 3 5 2 4 3 2 3 3 3 4 5 3 3 3 1 4 4 2 3 4 3 2 2 2 3 5 3 2 2 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">D:x2-y2 S P:y D:xy D:xy D:z2 D:yz P:y D:x2-y2 S D:yz D:yz S D:xy P:z D:x2-y2 D:xz D:z2 D:x2-y2 D:xz P:y S D:xy D:xy D:yz S P:y P:y D:z2 D:yz P:z D:x2-y2 D:x2-y2 D:xz D:yz D:x2-y2 S D:x2-y2 D:x2-y2 D:z2 S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">3.340 -3.937 -0.671 -2.893 -2.893 3.340 3.340 -0.671 3.340 1.436 3.340 3.340 -3.937 -2.893 -0.671 3.340 -2.893 3.340 3.340 3.340 -0.671 -3.937 3.340 3.340 3.340 -6.607 -0.671 -0.671 -2.893 3.340 -0.671 3.340 -2.893 -2.893 -2.893 3.340 -3.937 3.340 -2.893 -2.893 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">0.00 1.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.80 0.00 1.00 0.00 0.80 0.80 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">90 80 90 93 94 85 95 80 95 76 94 90 90 80 91 94 81 80 93 93 93 88 90 87 93 100 87 85 96 96 94 73 90 75 96 96 83 80 94 94 94</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">922</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">5.21 5.19 4.38 3.12 2.45 2.44 2.38 2.16 -2.16 1.82 1.71 1.68 1.65 1.55 1.49 1.44 1.42 -1.40 1.35 1.35 1.34 1.34 1.33 1.30 -1.30 1.29 -1.27 1.24 -1.22 1.21 1.16 1.15 -1.11 1.11 1.08 1.07 1.04 1.02 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">5 2 2 3 3 4 2 3 4 3 3 3 3 2 5 3 3 4 6 2 3 3 3 2 4 3 4 1 4 4 2 3 4 4 4 3 3 1 3 1</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S D:xy D:xy D:xz D:x2-y2 P:z D:xz D:xz P:x D:x2-y2 D:z2 D:z2 D:z2 D:xy S D:z2 D:x2-y2 P:x S D:xy D:xz D:xz D:xz D:yz P:x D:xy P:y S P:z P:z D:x2-y2 D:z2 P:y P:y P:z D:x2-y2 D:x2-y2 S D:yz S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">-3.937 -2.893 -2.893 3.340 3.340 -0.671 -2.893 3.340 -0.671 3.340 3.340 3.340 3.340 -2.893 -3.937 3.340 3.340 -0.671 1.436 -2.893 3.340 3.340 3.340 -2.893 -0.671 3.340 -0.671 -6.607 -0.671 -0.671 -2.893 3.340 -0.671 -0.671 -0.671 3.340 3.340 -6.607 3.340 -6.607</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">1.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">76 94 93 78 95 77 75 84 84 78 83 86 77 83 83 79 89 81 76 91 88 79 86 75 78 88 95 101 84 83 83 78 74 84 79 90 84 102 91 105</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb H</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.754</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">923</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="35">3.27 3.14 2.78 2.76 2.15 1.99 1.88 1.85 1.82 1.80 1.68 1.53 1.49 -1.43 1.41 1.41 1.40 1.39 1.34 1.32 -1.31 -1.30 1.19 1.19 1.15 1.15 1.12 1.11 -1.11 1.08 1.07 -1.04 1.02 1.02 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="35">2 2 5 2 2 1 2 2 5 1 2 3 2 4 4 1 5 3 3 3 5 4 5 2 2 3 3 3 4 3 2 5 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="35">D:xz D:xz S D:x2-y2 D:yz P:x D:xz D:xz S S D:yz D:x2-y2 D:xy P:y P:y S S D:yz D:x2-y2 D:z2 S P:x S D:yz D:x2-y2 D:z2 D:x2-y2 D:yz P:y D:yz D:xz S D:xy D:x2-y2 D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="35"
                               units="nonsi:electronvolt">-2.893 -2.893 -3.937 -2.893 -2.893 -9.150 -2.893 -2.893 -3.937 -6.607 -2.893 3.340 -2.893 -0.671 -0.671 -6.607 -3.937 3.340 3.340 3.340 -3.937 -0.671 -3.937 -2.893 -2.893 3.340 3.340 3.340 -0.671 3.340 -2.893 -3.937 -2.893 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="35">0.80 0.80 1.00 0.80 0.80 1.33 0.80 0.80 1.00 1.00 0.80 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="35">92 75 76 92 74 44 87 74 83 102 75 73 94 74 77 105 74 83 88 83 88 82 85 87 74 79 78 90 75 93 82 80 92 83 78</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="35">Nb Nb Nb Nb Nb O Nb Nb Nb H Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.771</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">924</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="22">24.77 18.97 4.30 3.75 3.17 2.70 2.59 -2.28 2.23 2.09 1.71 -1.66 1.38 -1.36 1.34 1.32 1.25 1.18 1.15 -1.13 1.09 -1.05</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="22">2 2 5 1 3 1 1 4 6 5 1 2 5 2 4 4 3 3 3 5 6 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="22">D:z2 D:z2 S P:z D:xz P:z P:z P:z S S P:z P:z S P:z P:z P:z D:yz D:xz D:xz S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="22"
                               units="nonsi:electronvolt">-2.893 -2.893 -3.937 -9.150 3.340 -9.150 -9.150 -0.671 1.436 -3.937 -9.150 11.126 -3.937 11.126 -0.671 -0.671 3.340 3.340 3.340 -3.937 1.436 11.126</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="22">0.80 0.80 1.00 1.33 0.00 1.33 1.33 0.00 0.00 1.00 1.33 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="22">90 96 90 25 95 23 10 95 90 96 56 25 80 56 90 96 95 94 90 94 96 59</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="22">Nb Nb Nb O Nb O O Nb Nb Nb O O Nb O Nb Nb Nb Nb Nb Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.808</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">925</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="32">13.84 12.59 7.59 3.81 3.69 3.65 3.50 -2.68 2.48 2.46 -2.36 -2.23 2.07 2.04 1.98 1.84 1.82 1.76 1.53 1.52 1.45 1.44 1.39 1.29 -1.23 1.23 1.23 1.17 1.11 -1.09 -1.09 -1.09</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="32">5 2 2 2 2 2 2 5 1 6 5 4 2 4 6 1 1 6 3 2 3 2 1 1 4 6 4 5 1 3 5 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="32">S D:z2 D:z2 D:yz D:yz D:xz D:xz S P:z S S P:x D:xy P:x S P:z S S D:xz D:xz D:xz D:xy P:z P:z P:z S P:z S P:y D:xz S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="32"
                               units="nonsi:electronvolt">-3.937 -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -3.937 -9.150 1.436 -3.937 -0.671 -2.893 -0.671 1.436 -9.150 -6.607 1.436 3.340 -2.893 3.340 -2.893 -9.150 -9.150 -0.671 1.436 -0.671 -3.937 -9.150 3.340 -3.937 11.126</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="32">1.00 0.80 0.80 0.80 0.80 0.80 0.80 1.00 1.33 0.00 1.00 0.00 0.80 0.00 0.00 1.33 1.00 0.00 0.00 0.80 0.00 0.80 1.33 1.33 0.00 0.00 0.00 1.00 1.33 0.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="32">77 78 89 78 89 78 89 79 63 78 78 79 89 77 77 40 104 80 79 74 86 91 16 69 86 89 89 89 37 77 88 63</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="32">Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O H Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb O</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.843</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">926</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="41">6.56 5.90 5.22 3.44 3.12 2.95 2.61 -2.30 2.08 2.00 1.89 1.77 1.77 1.75 1.73 1.71 1.66 1.63 1.61 1.61 1.59 -1.46 1.45 1.43 -1.39 -1.35 -1.33 1.33 -1.30 1.26 1.25 1.16 -1.16 1.14 -1.13 1.12 1.11 1.11 1.10 1.02 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="41">5 6 2 2 2 6 2 5 4 2 2 3 2 3 2 3 3 4 4 3 1 4 3 2 5 5 4 4 6 3 2 2 5 1 3 3 3 1 3 1 5</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="41">S S D:yz D:x2-y2 D:xz S D:xy S P:y D:yz D:xz D:x2-y2 D:xz D:x2-y2 D:z2 D:x2-y2 D:z2 P:y P:y D:xy S P:z D:x2-y2 D:x2-y2 S S P:z P:y S D:yz D:x2-y2 D:xz S P:y D:z2 D:xz D:z2 P:y D:x2-y2 P:y S</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="41"
                               units="nonsi:electronvolt">-3.937 1.436 -2.893 -2.893 -2.893 1.436 -2.893 -3.937 -0.671 -2.893 -2.893 3.340 -2.893 3.340 -2.893 3.340 3.340 -0.671 -0.671 3.340 -6.607 -0.671 3.340 -2.893 -3.937 -3.937 -0.671 -0.671 1.436 3.340 -2.893 -2.893 -3.937 -9.150 3.340 3.340 3.340 -9.150 3.340 -9.150 -3.937</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="41">1.00 0.00 0.80 0.80 0.80 0.00 0.80 1.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 1.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 1.00 1.33 0.00 0.00 0.00 1.33 0.00 1.33 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="41">73 77 79 84 74 79 84 78 79 84 87 82 92 76 80 79 88 77 76 74 101 79 93 79 80 74 74 84 73 89 82 77 79 38 77 88 73 63 95 13 83</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="41">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">927</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">9.53 5.79 4.12 3.99 3.60 3.39 3.27 3.15 2.68 2.38 2.32 2.01 -1.98 1.97 -1.93 1.89 -1.77 1.60 1.54 1.48 1.47 1.46 -1.44 -1.42 1.37 -1.34 1.31 1.31 -1.29 1.26 1.25 1.22 1.21 1.18 1.16 1.16 1.14 1.12 -1.11 -1.08 1.04 1.04 1.04 -1.02 1.01</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">6 1 2 6 5 3 1 3 5 3 2 2 5 3 5 2 4 3 2 4 2 3 3 4 2 4 3 3 5 2 3 5 3 2 2 5 3 2 3 4 3 2 3 4 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="45">S S D:x2-y2 S S D:xz S D:x2-y2 S D:xz D:z2 D:yz S D:yz S D:yz P:x D:yz D:x2-y2 P:y D:z2 D:z2 D:yz P:z D:yz P:x D:yz D:x2-y2 S D:z2 D:xy S D:xz D:xz D:z2 S D:xz D:x2-y2 D:xy P:y D:x2-y2 D:xz D:xy P:x D:z2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="45"
                               units="nonsi:electronvolt">1.436 -6.607 -2.893 1.436 -3.937 3.340 -6.607 3.340 -3.937 3.340 -2.893 -2.893 -3.937 3.340 -3.937 -2.893 -0.671 3.340 -2.893 -0.671 -2.893 3.340 3.340 -0.671 -2.893 -0.671 3.340 3.340 -3.937 -2.893 3.340 -3.937 3.340 -2.893 -2.893 -3.937 3.340 -2.893 3.340 -0.671 3.340 -2.893 3.340 -0.671 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="45">0.00 1.00 0.80 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.80 0.80 1.00 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.00 0.80 0.80 1.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="45">80 104 81 77 80 86 103 89 77 84 78 79 83 95 94 81 89 76 79 77 89 82 80 86 77 79 83 94 90 96 75 73 85 75 80 85 94 89 77 94 90 78 79 94 90</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="45">Nb H Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.932</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">928</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">8.36 4.68 4.47 4.03 3.15 -2.96 2.68 2.52 2.52 2.52 -2.50 2.25 -2.16 2.01 1.96 1.94 1.78 1.73 -1.60 1.52 1.46 1.42 1.39 1.34 1.33 1.32 1.25 1.25 -1.17 1.14 1.14 1.10 1.07 1.06 1.06 1.05 1.04</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">6 5 1 3 3 4 2 3 4 3 4 2 5 3 3 2 3 2 4 3 5 3 2 2 2 3 4 2 4 2 3 5 2 2 2 3 3</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">S S S D:xy D:z2 P:y D:xy D:xz P:x D:yz P:x D:xz S D:xz D:x2-y2 D:yz D:x2-y2 D:x2-y2 P:z D:yz S D:xz D:xz D:xz D:xy D:xy P:z D:yz P:y D:z2 D:xy S D:xz D:x2-y2 D:z2 D:yz D:x2-y2</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">1.436 -3.937 -6.607 3.340 3.340 -0.671 -2.893 3.340 -0.671 3.340 -0.671 -2.893 -3.937 3.340 3.340 -2.893 3.340 -2.893 -0.671 3.340 -3.937 3.340 -2.893 -2.893 -2.893 3.340 -0.671 -2.893 -0.671 -2.893 3.340 -3.937 -2.893 -2.893 -2.893 3.340 3.340</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.00 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 0.80 0.80 0.80 0.00 0.00 0.80 0.00 0.80 0.00 1.00 0.80 0.80 0.80 0.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">77 77 103 87 81 87 74 81 76 92 79 74 79 79 92 74 87 74 76 75 88 74 89 76 94 82 74 92 74 89 74 92 75 81 78 82 82</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.973</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">929</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="40">6.23 5.84 5.04 4.29 -4.19 4.10 -3.89 3.44 2.21 2.13 1.99 1.99 1.94 1.74 1.74 1.73 1.67 -1.59 -1.53 1.46 1.42 1.39 1.37 1.34 -1.33 -1.32 1.31 1.29 1.28 -1.21 1.20 1.16 1.16 -1.14 1.13 -1.12 1.11 1.09 1.09 1.02</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="40">6 2 5 1 5 2 5 2 5 2 1 3 5 6 6 5 1 5 5 2 3 2 2 2 4 4 3 3 2 4 3 3 2 5 2 3 3 2 3 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="40">S D:x2-y2 S S S D:yz S D:xy S D:xz P:z D:xz S S S S P:y S S D:xy D:xz D:x2-y2 D:x2-y2 D:x2-y2 P:x P:z D:x2-y2 D:yz D:xz P:y D:xz D:yz D:yz S D:yz D:yz D:x2-y2 D:z2 D:x2-y2 D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="40"
                               units="nonsi:electronvolt">1.436 -2.893 -3.937 -6.607 -3.937 -2.893 -3.937 -2.893 -3.937 -2.893 -9.150 3.340 -3.937 1.436 1.436 -3.937 -9.150 -3.937 -3.937 -2.893 3.340 -2.893 -2.893 -2.893 -0.671 -0.671 3.340 3.340 -2.893 -0.671 3.340 3.340 -2.893 -3.937 -2.893 3.340 3.340 -2.893 3.340 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="40">0.00 0.80 1.00 1.00 1.00 0.80 1.00 0.80 1.00 0.80 1.33 0.00 1.00 0.00 0.00 1.00 1.33 1.00 1.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.80 0.00 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="40">80 81 80 104 85 81 94 85 76 74 44 90 82 76 74 88 68 75 81 91 93 92 82 76 89 76 75 77 92 74 83 74 74 90 82 80 78 78 76 75</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="40">Nb Nb Nb H Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">2.990</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">930</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="45">5.03 3.75 3.63 3.21 3.06 2.94 2.54 2.11 1.99 1.96 1.91 1.83 -1.79 1.76 1.74 1.67 1.62 1.56 -1.50 1.49 1.48 1.45 1.42 -1.38 1.37 1.28 1.28 1.25 1.22 -1.17 -1.17 1.15 1.13 1.11 1.11 1.09 1.09 1.09 -1.09 1.08 1.07 1.05 -1.04 -1.02 -1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="45">2 3 2 4 5 2 2 3 2 2 2 3 4 6 2 3 3 3 4 2 2 2 2 4 2 2 3 2 2 4 4 3 3 1 3 1 1 3 3 3 4 3 5 5 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="45">D:xz D:yz D:xz P:z S D:x2-y2 D:yz D:z2 D:yz D:xz D:xz D:yz P:z S D:xy D:yz D:xz D:z2 P:z D:z2 D:z2 D:yz D:xy P:z D:yz D:xy D:xy D:x2-y2 D:xy P:y P:y D:z2 D:xy P:y D:yz P:y P:x D:xz D:xz D:yz P:z D:x2-y2 S S P:z</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="45"
                               units="nonsi:electronvolt">-2.893 3.340 -2.893 -0.671 -3.937 -2.893 -2.893 3.340 -2.893 -2.893 -2.893 3.340 -0.671 1.436 -2.893 3.340 3.340 3.340 -0.671 -2.893 -2.893 -2.893 -2.893 -0.671 -2.893 -2.893 3.340 -2.893 -2.893 -0.671 -0.671 3.340 3.340 -9.150 3.340 -9.150 -9.150 3.340 3.340 3.340 -0.671 3.340 -3.937 -3.937 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="45">0.80 0.00 0.80 0.00 1.00 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 1.33 0.00 1.33 1.33 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="45">76 91 75 80 85 75 81 87 87 87 81 93 82 76 80 82 96 80 76 91 75 75 95 93 91 83 96 87 94 91 90 82 75 9 76 14 42 93 76 90 94 94 90 73 87</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="45">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.042</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">931</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="37">5.94 4.96 4.86 -4.31 3.42 -3.14 2.94 2.67 2.57 2.51 2.19 1.89 1.86 1.85 1.79 1.60 1.56 1.56 -1.55 1.50 -1.35 1.31 1.30 -1.25 1.25 1.17 1.17 1.17 1.16 1.15 1.15 1.15 -1.14 -1.10 1.07 1.06 1.00</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="37">3 2 3 4 5 5 3 3 5 3 2 3 2 4 2 2 2 3 4 2 5 3 1 5 2 2 5 3 3 2 2 2 4 5 5 2 2</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="37">D:xz D:xy D:yz P:x S S D:yz D:xz S D:xz D:yz D:xz D:x2-y2 P:z D:z2 D:xy D:xy D:x2-y2 P:x D:x2-y2 S D:xz P:y S D:yz D:xz S D:xz D:xz D:xy D:z2 D:x2-y2 P:x S S D:yz D:yz</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="37"
                               units="nonsi:electronvolt">3.340 -2.893 3.340 -0.671 -3.937 -3.937 3.340 3.340 -3.937 3.340 -2.893 3.340 -2.893 -0.671 -2.893 -2.893 -2.893 3.340 -0.671 -2.893 -3.937 3.340 -9.150 -3.937 -2.893 -2.893 -3.937 3.340 3.340 -2.893 -2.893 -2.893 -0.671 -3.937 -3.937 -2.893 -2.893</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="37">0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.80 1.00 0.00 1.33 1.00 0.80 0.80 1.00 0.00 0.00 0.80 0.80 0.80 0.00 1.00 1.00 0.80 0.80</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="37">78 91 77 78 77 75 78 84 76 90 81 80 82 83 91 78 95 76 90 81 74 96 46 79 79 73 83 88 76 73 95 91 96 78 95 82 73</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="37">Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb</array>
                     </list>
                     <list cmlx:templateRef="mo">
                        <scalar dataType="xsd:double"
                                dictRef="cc:mo.energy"
                                units="nonsi:electronvolt">3.104</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:mo.occupation">0.00</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:mo.number">932</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:mo.label">A</scalar>
                        <array dataType="xsd:double" dictRef="cc:percent" size="42">9.29 5.48 4.39 -4.04 3.80 3.34 3.25 -3.21 2.98 -2.82 2.78 2.49 2.22 2.11 2.00 -1.93 1.84 1.71 1.63 1.61 1.59 1.58 1.48 1.48 1.47 1.45 1.44 1.40 1.30 1.27 1.26 1.25 -1.24 -1.13 1.11 1.09 -1.07 1.06 1.04 1.03 1.03 1.03</array>
                        <array dataType="xsd:integer" dictRef="cc:sfo1" size="42">5 5 6 5 1 2 2 5 2 5 2 3 2 6 5 5 6 3 5 3 2 1 3 2 3 6 2 2 3 2 3 2 4 4 6 3 4 5 1 5 2 4</array>
                        <array dataType="xsd:string" dictRef="cc:sfo2" size="42">S S S S S D:x2-y2 D:x2-y2 S D:x2-y2 S D:z2 D:xy D:xy S S S S D:xy S D:z2 D:xz P:x D:xy D:x2-y2 D:xy S D:z2 D:yz D:yz D:xy D:x2-y2 D:xz P:y P:z S D:xy P:x S P:x S D:xy P:x</array>
                        <array dataType="xsd:double"
                               dictRef="cc:energy"
                               size="42"
                               units="nonsi:electronvolt">-3.937 -3.937 1.436 -3.937 -6.607 -2.893 -2.893 -3.937 -2.893 -3.937 -2.893 3.340 -2.893 1.436 -3.937 -3.937 1.436 3.340 -3.937 3.340 -2.893 -9.150 3.340 -2.893 3.340 1.436 -2.893 -2.893 3.340 -2.893 3.340 -2.893 -0.671 -0.671 1.436 3.340 -0.671 -3.937 -9.150 -3.937 -2.893 -0.671</array>
                        <array dataType="xsd:double" dictRef="cc:occupation" size="42">1.00 1.00 0.00 1.00 1.00 0.80 0.80 1.00 0.80 1.00 0.80 0.00 0.80 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 1.33 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 1.33 1.00 0.80 0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:fragment1" size="42">80 91 77 90 103 86 79 85 83 78 77 80 91 85 77 88 88 92 76 74 77 66 84 88 87 91 83 83 74 83 87 88 74 84 80 79 88 73 3 86 86 76</array>
                        <array dataType="xsd:string" dictRef="cc:fragment2" size="42">Nb Nb Nb Nb H Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:54  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:54  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:55  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Niobium (TZP, all electron)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:57  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Jun24-2023 04:40:58  Nodes: 1  Procs: 28</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-15</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
