<?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 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">2019-11-09</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">Feb19-2021 19:32:21</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">GEOMETRY OPTIMIZATION</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar id="method">DFT</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">PBEc PBEx</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>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string" id="copy.2">TZP</scalar>
               </parameter>
            </parameterList>
            <molecule id="coordinates">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.5938"
                        y3="-1.6051"
                        z3="-2.9795"/>
                  <atom elementType="Nb"
                        id="a2"
                        x3="-0.9566"
                        y3="-3.6425"
                        z3="-0.4189"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.0160"
                        y3="-0.0799"
                        z3="-1.0036"/>
                  <atom elementType="Nb"
                        id="a4"
                        x3="-7.3804"
                        y3="-3.4529"
                        z3="-2.4909"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.5530"
                        y3="-2.4454"
                        z3="1.3399"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.9635"
                        y3="-4.1071"
                        z3="-0.5265"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-8.2085"
                        y3="-1.0146"
                        z3="1.5609"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.5998"
                        y3="1.0412"
                        z3="-2.2222"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.2151"
                        y3="-2.6450"
                        z3="-1.3907"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.0921"
                        y3="-0.2682"
                        z3="2.4728"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.7075"
                        y3="-5.3652"
                        z3="-1.5225"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-7.7591"
                        y3="-4.1405"
                        z3="-4.1140"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.8298"
                        y3="-1.6934"
                        z3="0.1797"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-7.8710"
                        y3="-4.9492"
                        z3="-1.2514"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-5.5799"
                        y3="-0.0739"
                        z3="0.6572"/>
                  <atom elementType="Nb"
                        id="a16"
                        x3="-3.6413"
                        y3="-0.5267"
                        z3="0.5330"/>
                  <atom elementType="Nb"
                        id="a17"
                        x3="-6.4199"
                        y3="-1.7203"
                        z3="1.9425"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-4.3202"
                        y3="-1.5045"
                        z3="-1.1602"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-8.2904"
                        y3="-6.1248"
                        z3="1.4623"/>
                  <atom elementType="Nb"
                        id="a20"
                        x3="-6.1706"
                        y3="-0.4858"
                        z3="-1.4637"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-9.0472"
                        y3="-2.4916"
                        z3="-1.9703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.1859"
                        y3="-1.0674"
                        z3="-0.2036"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4829"
                        y3="0.4941"
                        z3="2.5238"/>
                  <atom elementType="O"
                        id="a24"
                        x3="-7.0506"
                        y3="-3.5160"
                        z3="2.3270"/>
                  <atom elementType="O"
                        id="a25"
                        x3="-9.2975"
                        y3="-3.4320"
                        z3="0.6569"/>
                  <atom elementType="Nb"
                        id="a26"
                        x3="-4.7722"
                        y3="-3.5260"
                        z3="-0.4286"/>
                  <atom elementType="O"
                        id="a27"
                        x3="-6.0860"
                        y3="-1.0447"
                        z3="3.5747"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-2.8875"
                        y3="0.9593"
                        z3="-0.1182"/>
                  <atom elementType="O"
                        id="a29"
                        x3="-5.4081"
                        y3="-3.9736"
                        z3="-2.2058"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-10.7524"
                        y3="-0.9142"
                        z3="-0.0605"/>
                  <atom elementType="O"
                        id="a31"
                        x3="-0.2033"
                        y3="-4.0849"
                        z3="1.1629"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-5.6527"
                        y3="-4.9734"
                        z3="0.4524"/>
                  <atom elementType="Nb"
                        id="a33"
                        x3="-7.7033"
                        y3="-4.5999"
                        z3="0.7040"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-6.7466"
                        y3="-2.5325"
                        z3="-0.3085"/>
                  <atom elementType="Nb"
                        id="a35"
                        x3="-9.0930"
                        y3="-1.6045"
                        z3="-0.1717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="H2Nb8O25"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.23604</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/8Nb.H2O.HO.23O/h;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/rH2Nb8O25/c9-1(10,11)27-7(17,18)31-5(15)23-2(12)20-3(13,25-5)22-4(14,21-2)26-6(31,16,24-2)33(7)8(19,28-1,29-3,30-4)32(5)7/h17,27H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:35nONbONbO3OOO1O1OO1O1O3OO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;s2;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5938,-1.6051,-2.9795;-.9566,-3.6425,-.4189;-8.016,-.0799,-1.0036;-7.3804,-3.4529,-2.4909;-4.553,-2.4454,1.3399;-2.9635,-4.1071,-.5265;-8.2085,-1.0146,1.5609;-5.5998,1.0412,-2.2222;.2151,-2.645,-1.3907;-3.0921,-.2682,2.4728;-.7075,-5.3652,-1.5225;-7.7591,-4.1405,-4.114;-1.8298,-1.6934,.1797;-7.871,-4.9492,-1.2514;-5.5799,-.0739,.6572;-3.6413,-.5267,.533;-6.4199,-1.7203,1.9425;-4.3202,-1.5045,-1.1602;-8.2904,-6.1248,1.4623;-6.1706,-.4858,-1.4637;-9.0472,-2.4916,-1.9703;-1.1859,-1.0674,-.2036;-2.4829,.4941,2.5238;-7.0506,-3.516,2.327;-9.2975,-3.432,.6569;-4.7722,-3.526,-.4286;-6.086,-1.0447,3.5747;-2.8875,.9593,-.1182;-5.4081,-3.9736,-2.2058;-10.7524,-.9142,-.0605;-.2033,-4.0849,1.1629;-5.6527,-4.9734,.4524;-7.7033,-4.5999,.704;-6.7466,-2.5325,-.3085;-9.093,-1.6045,-.1717;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,28,34,21,25,14,3,7,1,24,13,6,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(20,21)(23,24)(25,26)(29,30)(32,33)/CRV:7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,27.3,31.3,32.3,33.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="parameters" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="scf" endLine="2558" startLine="2556">
                     <scalar dataType="xsd:string" dictRef="cc:functional">PW92                                    == Not Default ==</scalar>
                  </list>
                  <list cmlx:templateRef="spin" endLine="2562" startLine="2560">
                     <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
                  </list>
                  <list cmlx:templateRef="other" endLine="2571" startLine="2564">
                     <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">Feb19-2021 19:32:19</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>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">1s</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">Feb19-2021 19:32:18</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">Niobium</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:basis">TZP</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:contraction">3d</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">Feb19-2021 19:32:17</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:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">1</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.74689890</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12876084</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01917311</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.12876084</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01917311</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10258148</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01642228</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.601346"
                                 y3="-1.604104"
                                 z3="-2.981265"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.938416"
                                 y3="-3.675989"
                                 z3="-0.435209"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.015416"
                                 y3="-0.076727"
                                 z3="-1.00091"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.389346"
                                 y3="-3.451308"
                                 z3="-2.491178"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.552793"
                                 y3="-2.450658"
                                 z3="1.33557"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.975504"
                                 y3="-4.103523"
                                 z3="-0.535152"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.203894"
                                 y3="-1.012007"
                                 z3="1.563231"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.599375"
                                 y3="1.040453"
                                 z3="-2.225463"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.199866"
                                 y3="-2.542463"
                                 z3="-1.340824"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.081392"
                                 y3="-0.27958"
                                 z3="2.464029"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.64404"
                                 y3="-5.34463"
                                 z3="-1.492869"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.774244"
                                 y3="-4.137208"
                                 z3="-4.114835"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.842372"
                                 y3="-1.724985"
                                 z3="0.163673"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.880987"
                                 y3="-4.947173"
                                 z3="-1.251256"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.574228"
                                 y3="-0.077068"
                                 z3="0.653861"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.635777"
                                 y3="-0.537547"
                                 z3="0.524045"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.41522"
                                 y3="-1.722101"
                                 z3="1.940518"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.323834"
                                 y3="-1.508631"
                                 z3="-1.168152"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.296555"
                                 y3="-6.123455"
                                 z3="1.463901"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.171205"
                                 y3="-0.486743"
                                 z3="-1.465598"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.053724"
                                 y3="-2.486421"
                                 z3="-1.966407"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.193623"
                                 y3="-1.103648"
                                 z3="-0.219307"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.467297"
                                 y3="0.478805"
                                 z3="2.511718"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.049949"
                                 y3="-3.516407"
                                 z3="2.326601"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.299634"
                                 y3="-3.427337"
                                 z3="0.660997"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.775839"
                                 y3="-3.530427"
                                 z3="-0.435057"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.07659"
                                 y3="-1.04709"
                                 z3="3.573236"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.878258"
                                 y3="0.948151"
                                 z3="-0.128064"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.418783"
                                 y3="-3.97632"
                                 z3="-2.214156"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.751623"
                                 y3="-0.905923"
                                 z3="-0.051883"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.217175"
                                 y3="-4.069321"
                                 z3="1.198142"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.659382"
                                 y3="-4.978566"
                                 z3="0.449664"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.706958"
                                 y3="-4.59885"
                                 z3="0.704089"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.749812"
                                 y3="-2.532254"
                                 z3="-0.309851"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.092997"
                                 y3="-1.600054"
                                 z3="-0.167424"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.H2O.HO.23O/h;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/rH2Nb8O25/c9-1(10,11)27-7(17,18)31-5(15)23-2(12)20-3(13,25-5)22-4(14,21-2)26-6(31,16,24-2)33(7)8(19,28-1,29-3,30-4)32(5)7/h17,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:35nONbONbO3OOO1O1OO1O1O3OO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;s2;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.6013,-1.6041,-2.9813;-.9384,-3.676,-.4352;-8.0154,-.0767,-1.0009;-7.3893,-3.4513,-2.4912;-4.5528,-2.4507,1.3356;-2.9755,-4.1035,-.5352;-8.2039,-1.012,1.5632;-5.5994,1.0405,-2.2255;.1999,-2.5425,-1.3408;-3.0814,-.2796,2.464;-.644,-5.3446,-1.4929;-7.7742,-4.1372,-4.1148;-1.8424,-1.725,.1637;-7.881,-4.9472,-1.2513;-5.5742,-.0771,.6539;-3.6358,-.5375,.524;-6.4152,-1.7221,1.9405;-4.3238,-1.5086,-1.1682;-8.2966,-6.1235,1.4639;-6.1712,-.4867,-1.4656;-9.0537,-2.4864,-1.9664;-1.1936,-1.1036,-.2193;-2.4673,.4788,2.5117;-7.0499,-3.5164,2.3266;-9.2996,-3.4273,.661;-4.7758,-3.5304,-.4351;-6.0766,-1.0471,3.5732;-2.8783,.9482,-.1281;-5.4188,-3.9763,-2.2142;-10.7516,-.9059,-.0519;-.2172,-4.0693,1.1981;-5.6594,-4.9786,.4497;-7.707,-4.5988,.7041;-6.7498,-2.5323,-.3099;-9.093,-1.6001,-.1674;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,28,34,21,25,14,3,7,1,24,13,6,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(20,21)(23,24)(25,26)(29,30)(32,33)/CRV:7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,27.3,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">2</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.75740979</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09635919</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01464016</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.09635919</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01464016</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.11246402</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02514175</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.612846"
                                 y3="-1.600041"
                                 z3="-2.983484"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.893703"
                                 y3="-3.743244"
                                 z3="-0.468197"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.017273"
                                 y3="-0.072278"
                                 z3="-0.996065"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.398407"
                                 y3="-3.448581"
                                 z3="-2.491525"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.554354"
                                 y3="-2.453766"
                                 z3="1.331639"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.993748"
                                 y3="-4.087173"
                                 z3="-0.546717"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.199278"
                                 y3="-1.008983"
                                 z3="1.566695"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.603207"
                                 y3="1.04336"
                                 z3="-2.229259"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.186233"
                                 y3="-2.429998"
                                 z3="-1.277841"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.068773"
                                 y3="-0.286746"
                                 z3="2.455415"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.558384"
                                 y3="-5.251969"
                                 z3="-1.418592"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.792478"
                                 y3="-4.131453"
                                 z3="-4.116322"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.878274"
                                 y3="-1.77742"
                                 z3="0.14227"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.891761"
                                 y3="-4.944574"
                                 z3="-1.251384"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.567984"
                                 y3="-0.08033"
                                 z3="0.649894"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.625203"
                                 y3="-0.551746"
                                 z3="0.511682"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.408324"
                                 y3="-1.723318"
                                 z3="1.937709"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.332171"
                                 y3="-1.508667"
                                 z3="-1.180334"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.299718"
                                 y3="-6.122624"
                                 z3="1.465824"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.173037"
                                 y3="-0.485769"
                                 z3="-1.467129"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.061833"
                                 y3="-2.480613"
                                 z3="-1.961055"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.212799"
                                 y3="-1.185041"
                                 z3="-0.259205"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.446263"
                                 y3="0.465049"
                                 z3="2.494437"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.048326"
                                 y3="-3.516262"
                                 z3="2.326639"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.300486"
                                 y3="-3.423286"
                                 z3="0.666455"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.776442"
                                 y3="-3.533072"
                                 z3="-0.444146"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.065893"
                                 y3="-1.04867"
                                 z3="3.571906"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.865571"
                                 y3="0.937346"
                                 z3="-0.139206"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.431982"
                                 y3="-3.977814"
                                 z3="-2.228053"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.751889"
                                 y3="-0.898754"
                                 z3="-0.039625"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.242897"
                                 y3="-4.075688"
                                 z3="1.237401"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.665925"
                                 y3="-4.984865"
                                 z3="0.447314"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.707306"
                                 y3="-4.597855"
                                 z3="0.704031"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.754539"
                                 y3="-2.530263"
                                 z3="-0.311414"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.092879"
                                 y3="-1.5960"
                                 z3="-0.161343"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.H2O.HO.23O/h;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/rH2Nb8O25/c9-1(10,11)27-7(17,18)31-5(15)23-2(12)20-3(13,25-5)22-4(14,21-2)26-6(31,16,24-2)33(7)8(19,28-1,29-3,30-4)32(5)7/h17,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:35nONbONbO3OOO1O1OO1O1O3OO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;s2;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.6128,-1.6,-2.9835;-.8937,-3.7432,-.4682;-8.0173,-.0723,-.9961;-7.3984,-3.4486,-2.4915;-4.5544,-2.4538,1.3316;-2.9937,-4.0872,-.5467;-8.1993,-1.009,1.5667;-5.6032,1.0434,-2.2293;.1862,-2.43,-1.2778;-3.0688,-.2867,2.4554;-.5584,-5.252,-1.4186;-7.7925,-4.1315,-4.1163;-1.8783,-1.7774,.1423;-7.8918,-4.9446,-1.2514;-5.568,-.0803,.6499;-3.6252,-.5517,.5117;-6.4083,-1.7233,1.9377;-4.3322,-1.5087,-1.1803;-8.2997,-6.1226,1.4658;-6.173,-.4858,-1.4671;-9.0618,-2.4806,-1.9611;-1.2128,-1.185,-.2592;-2.4463,.465,2.4944;-7.0483,-3.5163,2.3266;-9.3005,-3.4233,.6665;-4.7764,-3.5331,-.4441;-6.0659,-1.0487,3.5719;-2.8656,.9373,-.1392;-5.432,-3.9778,-2.2281;-10.7519,-.8988,-.0396;-.2429,-4.0757,1.2374;-5.6659,-4.9849,.4473;-7.7073,-4.5979,.704;-6.7545,-2.5303,-.3114;-9.0929,-1.596,-.1613;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,28,34,21,25,14,3,7,1,24,13,6,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(20,21)(23,24)(25,26)(29,30)(32,33)/CRV:7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,27.3,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">3</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76431765</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04150921</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00912073</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04150921</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00912073</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06426671</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01236767</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="-6.608682"
                                 y3="-1.60069"
                                 z3="-2.982129"/>
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                                 id="a2"
                                 x3="-0.899992"
                                 y3="-3.7246"
                                 z3="-0.458878"/>
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                                 id="a3"
                                 x3="-8.019312"
                                 y3="-0.074151"
                                 z3="-0.998342"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.392511"
                                 y3="-3.449928"
                                 z3="-2.490707"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.556416"
                                 y3="-2.448606"
                                 z3="1.336287"/>
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                                 id="a6"
                                 x3="-2.988272"
                                 y3="-4.090026"
                                 z3="-0.541191"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.204576"
                                 y3="-1.009855"
                                 z3="1.564697"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.604969"
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                                 z3="-2.227149"/>
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                                 x3="0.220967"
                                 y3="-2.494265"
                                 z3="-1.319197"/>
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                                 x3="-3.080942"
                                 y3="-0.272679"
                                 z3="2.463964"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.590719"
                                 y3="-5.278052"
                                 z3="-1.454071"/>
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                                 x3="-7.782381"
                                 y3="-4.134334"
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                                 x3="-1.873909"
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                                 x3="-5.573903"
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                                 x3="-3.629222"
                                 y3="-0.543303"
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                                 x3="-6.413135"
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                                 z3="-1.465531"/>
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                                 x3="-9.058312"
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                                 x3="-1.207777"
                                 y3="-1.163221"
                                 z3="-0.247523"/>
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                                 id="a23"
                                 x3="-2.462082"
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                                 z3="2.503867"/>
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                                 x3="-7.050892"
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                                 x3="-9.300407"
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                                 x3="-4.774114"
                                 y3="-3.529432"
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                                 x3="-6.075339"
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                                 id="a28"
                                 x3="-2.87463"
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                                 z3="-0.130964"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.42576"
                                 y3="-3.976174"
                                 z3="-2.221971"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.754202"
                                 y3="-0.904396"
                                 z3="-0.046627"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.221453"
                                 y3="-4.103739"
                                 z3="1.216812"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.662844"
                                 y3="-4.981003"
                                 z3="0.450832"/>
                           <atom elementType="Nb"
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                                 x3="-7.705494"
                                 y3="-4.597956"
                                 z3="0.704801"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.754142"
                                 y3="-2.529763"
                                 z3="-0.310047"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.094126"
                                 y3="-1.598887"
                                 z3="-0.164691"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.H2O.HO.23O/h;;;;;;;;1H2;1H;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+1;;;;;;;;;;;;;;;;;;;;;;;;;/p-1/rH2Nb8O25/c9-1(10,11)27-7(17,18)31-5(15)23-2(12)20-3(13,25-5)22-4(14,21-2)26-6(31,16,24-2)33(7)8(19,28-1,29-3,30-4)32(5)7/h17,27H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/CRV:;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;;;;/rA:35nONbONbO3OOO1O1OO1O1O3OO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;s2;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.6087,-1.6007,-2.9821;-.9,-3.7246,-.4589;-8.0193,-.0742,-.9983;-7.3925,-3.4499,-2.4907;-4.5564,-2.4486,1.3363;-2.9883,-4.09,-.5412;-8.2046,-1.0099,1.5647;-5.605,1.0444,-2.2271;.221,-2.4943,-1.3192;-3.0809,-.2727,2.464;-.5907,-5.2781,-1.4541;-7.7824,-4.1343,-4.1154;-1.8739,-1.7535,.1581;-7.8861,-4.9458,-1.2507;-5.5739,-.0777,.6521;-3.6292,-.5433,.5188;-6.4131,-1.7208,1.9392;-4.3317,-1.5047,-1.1744;-8.2968,-6.1229,1.466;-6.1736,-.4848,-1.4655;-9.0583,-2.4843,-1.9639;-1.2078,-1.1632,-.2475;-2.4621,.4821,2.5039;-7.0509,-3.5147,2.3279;-9.3004,-3.426,.6638;-4.7741,-3.5294,-.4387;-6.0753,-1.045,3.5734;-2.8746,.9477,-.131;-5.4258,-3.9762,-2.222;-10.7542,-.9044,-.0466;-.2215,-4.1037,1.2168;-5.6628,-4.981,.4508;-7.7055,-4.598,.7048;-6.7541,-2.5298,-.31;-9.0941,-1.5989,-.1647;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,28,34,21,25,14,3,7,1,24,13,6,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(20,21)(23,24)(25,26)(29,30)(32,33)/CRV:7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,27.3,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">4</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76656763</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02175995</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00485410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02175995</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00485410</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03577637</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00578775</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.608915"
                                 y3="-1.600845"
                                 z3="-2.982438"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.889742"
                                 y3="-3.735572"
                                 z3="-0.459675"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.020211"
                                 y3="-0.074441"
                                 z3="-0.999151"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.39036"
                                 y3="-3.450947"
                                 z3="-2.490048"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.557128"
                                 y3="-2.446036"
                                 z3="1.337875"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.98943"
                                 y3="-4.092634"
                                 z3="-0.540989"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.205488"
                                 y3="-1.009263"
                                 z3="1.563942"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.606479"
                                 y3="1.04491"
                                 z3="-2.228075"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.225561"
                                 y3="-2.495679"
                                 z3="-1.311127"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.087949"
                                 y3="-0.258786"
                                 z3="2.467415"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.598043"
                                 y3="-5.260426"
                                 z3="-1.469067"/>
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                                 id="a12"
                                 x3="-7.781121"
                                 y3="-4.135526"
                                 z3="-4.114681"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.882067"
                                 y3="-1.747912"
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                           <atom elementType="O"
                                 id="a14"
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                                 y3="-4.946267"
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                                 x3="-5.575023"
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                                 y3="-0.541818"
                                 z3="0.519011"/>
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                                 x3="-6.412613"
                                 y3="-1.719201"
                                 z3="1.938548"/>
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                                 x3="-4.333786"
                                 y3="-1.502632"
                                 z3="-1.174989"/>
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                                 x3="-8.29504"
                                 y3="-6.122313"
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                                 z3="-1.465539"/>
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                                 x3="-9.057766"
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                                 z3="-1.964359"/>
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                                 id="a22"
                                 x3="-1.206204"
                                 y3="-1.176745"
                                 z3="-0.248945"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.469605"
                                 y3="0.496672"
                                 z3="2.503158"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.051189"
                                 y3="-3.512959"
                                 z3="2.328941"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.299642"
                                 y3="-3.42643"
                                 z3="0.664112"/>
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                                 id="a26"
                                 x3="-4.770829"
                                 y3="-3.52867"
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                                 id="a27"
                                 x3="-6.07743"
                                 y3="-1.042391"
                                 z3="3.572998"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.878161"
                                 y3="0.952312"
                                 z3="-0.129748"/>
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                                 id="a29"
                                 x3="-5.425487"
                                 y3="-3.977078"
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                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.754609"
                                 y3="-0.905976"
                                 z3="-0.047587"/>
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                                 id="a31"
                                 x3="-0.209831"
                                 y3="-4.139515"
                                 z3="1.207082"/>
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                                 id="a32"
                                 x3="-5.662346"
                                 y3="-4.980178"
                                 z3="0.452355"/>
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                                 id="a33"
                                 x3="-7.703077"
                                 y3="-4.597669"
                                 z3="0.705674"/>
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                                 id="a34"
                                 x3="-6.755125"
                                 y3="-2.529175"
                                 z3="-0.309888"/>
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                                 id="a35"
                                 x3="-9.093688"
                                 y3="-1.599722"
                                 z3="-0.165313"/>
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">5</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76754429</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01713685</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320081</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01713685</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00320081</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06288135</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01185595</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-1.602438"
                                 z3="-2.983162"/>
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                           <bond atomRefs2="a4 a14" order="S"/>
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                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">6</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76871343</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01592949</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00263813</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06844977</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01490574</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a26"
                                 x3="-4.758228"
                                 y3="-3.528751"
                                 z3="-0.441955"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.072381"
                                 y3="-1.036277"
                                 z3="3.569143"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.890687"
                                 y3="0.967438"
                                 z3="-0.143803"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.429594"
                                 y3="-3.980633"
                                 z3="-2.221286"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.7532"
                                 y3="-0.907091"
                                 z3="-0.040263"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.195716"
                                 y3="-4.261074"
                                 z3="1.180969"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.660863"
                                 y3="-4.975166"
                                 z3="0.449804"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.693694"
                                 y3="-4.595177"
                                 z3="0.708608"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.761156"
                                 y3="-2.527713"
                                 z3="-0.310651"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.089997"
                                 y3="-1.600018"
                                 z3="-0.162097"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.6149,-1.6006,-2.9839;-.8684,-3.7855,-.4633;-8.0216,-.0736,-.999;-7.3887,-3.4521,-2.487;-4.5529,-2.442,1.335;-2.9927,-4.1222,-.5487;-8.2018,-1.0063,1.5652;-5.6125,1.0473,-2.234;.2084,-2.4587,-1.209;-3.1213,-.1959,2.4731;-.5614,-5.2214,-1.5636;-7.786,-4.1361,-4.1117;-1.9105,-1.7287,.2272;-7.8906,-4.946,-1.2465;-5.5755,-.0847,.642;-3.6055,-.5376,.5133;-6.4032,-1.7135,1.9329;-4.3398,-1.5007,-1.1833;-8.285,-6.1201,1.4733;-6.1713,-.4841,-1.4658;-9.0601,-2.4857,-1.9611;-1.1966,-1.2507,-.2479;-2.5093,.5653,2.4918;-7.0455,-3.5075,2.3304;-9.2955,-3.4257,.6704;-4.7582,-3.5288,-.442;-6.0724,-1.0363,3.5691;-2.8907,.9674,-.1438;-5.4296,-3.9806,-2.2213;-10.7532,-.9071,-.0403;-.1957,-4.2611,1.181;-5.6609,-4.9752,.4498;-7.6937,-4.5952,.7086;-6.7612,-2.5277,-.3107;-9.09,-1.6,-.1621;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">7</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76957999</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01296709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01296709</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00259123</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02737420</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00700010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.615348"
                                 y3="-1.600312"
                                 z3="-2.983072"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.86886"
                                 y3="-3.797826"
                                 z3="-0.468392"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.021247"
                                 y3="-0.073026"
                                 z3="-0.998479"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.387959"
                                 y3="-3.451554"
                                 z3="-2.485793"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.550859"
                                 y3="-2.4418"
                                 z3="1.334002"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.990885"
                                 y3="-4.132936"
                                 z3="-0.551735"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.200779"
                                 y3="-1.005429"
                                 z3="1.566137"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.613433"
                                 y3="1.048134"
                                 z3="-2.234283"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.196869"
                                 y3="-2.448743"
                                 z3="-1.187211"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.13379"
                                 y3="-0.177557"
                                 z3="2.474898"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.540429"
                                 y3="-5.222262"
                                 z3="-1.59096"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.78539"
                                 y3="-4.135466"
                                 z3="-4.110713"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.914828"
                                 y3="-1.72588"
                                 z3="0.242919"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.890979"
                                 y3="-4.945516"
                                 z3="-1.245645"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.575824"
                                 y3="-0.086702"
                                 z3="0.640502"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.599895"
                                 y3="-0.535694"
                                 z3="0.512931"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.400965"
                                 y3="-1.711561"
                                 z3="1.9318"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.339319"
                                 y3="-1.501376"
                                 z3="-1.184048"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.281843"
                                 y3="-6.11931"
                                 z3="1.474751"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.170359"
                                 y3="-0.483573"
                                 z3="-1.464611"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.060307"
                                 y3="-2.485485"
                                 z3="-1.960171"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.192293"
                                 y3="-1.272993"
                                 z3="-0.246137"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.526262"
                                 y3="0.587385"
                                 z3="2.491355"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.043823"
                                 y3="-3.506058"
                                 z3="2.330589"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.29468"
                                 y3="-3.425285"
                                 z3="0.672037"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.754916"
                                 y3="-3.528502"
                                 z3="-0.442301"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.071048"
                                 y3="-1.035177"
                                 z3="3.568701"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.893403"
                                 y3="0.970338"
                                 z3="-0.150083"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.429227"
                                 y3="-3.980445"
                                 z3="-2.219634"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.752491"
                                 y3="-0.907027"
                                 z3="-0.038615"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.199924"
                                 y3="-4.285643"
                                 z3="1.172802"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.659881"
                                 y3="-4.972736"
                                 z3="0.448887"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.691765"
                                 y3="-4.593911"
                                 z3="0.709462"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.762715"
                                 y3="-2.527448"
                                 z3="-0.310426"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.088864"
                                 y3="-1.599734"
                                 z3="-0.161049"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.6153,-1.6003,-2.9831;-.8689,-3.7978,-.4684;-8.0212,-.073,-.9985;-7.388,-3.4516,-2.4858;-4.5509,-2.4418,1.334;-2.9909,-4.1329,-.5517;-8.2008,-1.0054,1.5661;-5.6134,1.0481,-2.2343;.1969,-2.4487,-1.1872;-3.1338,-.1776,2.4749;-.5404,-5.2223,-1.591;-7.7854,-4.1355,-4.1107;-1.9148,-1.7259,.2429;-7.891,-4.9455,-1.2456;-5.5758,-.0867,.6405;-3.5999,-.5357,.5129;-6.401,-1.7116,1.9318;-4.3393,-1.5014,-1.184;-8.2818,-6.1193,1.4748;-6.1704,-.4836,-1.4646;-9.0603,-2.4855,-1.9602;-1.1923,-1.273,-.2461;-2.5263,.5874,2.4914;-7.0438,-3.5061,2.3306;-9.2947,-3.4253,.672;-4.7549,-3.5285,-.4423;-6.071,-1.0352,3.5687;-2.8934,.9703,-.1501;-5.4292,-3.9804,-2.2196;-10.7525,-.907,-.0386;-.1999,-4.2856,1.1728;-5.6599,-4.9727,.4489;-7.6918,-4.5939,.7095;-6.7627,-2.5274,-.3104;-9.0889,-1.5997,-.161;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">8</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.76997956</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01229805</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01229805</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00225559</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05402608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01527410</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                           <bond atomRefs2="a4 a12" order="S"/>
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                        <formula concise="H2Nb8O25"/>
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                        </property>
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">10</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77142650</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01497569</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274972</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01497569</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00274972</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.14563593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-1.609361"
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                           <bond atomRefs2="a3 a20" order="S"/>
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                           <bond atomRefs2="a4 a14" order="S"/>
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                           <bond atomRefs2="a7 a17" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
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                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">11</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77210447</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="gradrms">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="-3.531079"
                                 z3="-0.396655"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.092152"
                                 y3="-1.017023"
                                 z3="3.579326"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.883933"
                                 y3="0.933576"
                                 z3="-0.236553"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.379645"
                                 y3="-3.981154"
                                 z3="-2.153921"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.723969"
                                 y3="-0.883672"
                                 z3="-0.079742"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.174779"
                                 y3="-4.46847"
                                 z3="0.930158"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.648656"
                                 y3="-4.940296"
                                 z3="0.47829"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.690235"
                                 y3="-4.561834"
                                 z3="0.72894"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.772204"
                                 y3="-2.534267"
                                 z3="-0.294955"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.061257"
                                 y3="-1.585355"
                                 z3="-0.175554"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5529,-1.6157,-2.9472;-.9205,-3.9238,-.6529;-7.9795,-.0641,-1.0103;-7.3443,-3.4455,-2.4585;-4.5344,-2.4619,1.3587;-2.9339,-4.3037,-.5692;-8.1997,-.9805,1.5642;-5.5546,1.0342,-2.2132;-.17,-2.2698,-1.1837;-3.3225,.0672,2.505;-.3529,-5.1585,-1.9064;-7.6991,-4.1402,-4.0914;-1.9709,-1.7646,.532;-7.8682,-4.9423,-1.2283;-5.5713,-.1303,.6427;-3.5124,-.5335,.5634;-6.3933,-1.673,1.929;-4.288,-1.547,-1.1334;-8.2709,-6.0902,1.5023;-6.1169,-.4849,-1.4235;-9.0289,-2.4826,-1.9726;-1.2353,-1.6489,-.1594;-2.8077,.8978,2.5067;-7.0511,-3.4738,2.3372;-9.3001,-3.4059,.668;-4.7016,-3.5311,-.3967;-6.0922,-1.017,3.5793;-2.8839,.9336,-.2366;-5.3796,-3.9812,-2.1539;-10.724,-.8837,-.0797;-.1748,-4.4685,.9302;-5.6487,-4.9403,.4783;-7.6902,-4.5618,.7289;-6.7722,-2.5343,-.295;-9.0613,-1.5854,-.1756;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">12</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77174237</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02136957</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02136957</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00460370</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04065687</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00764788</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.547114"
                                 y3="-1.615939"
                                 z3="-2.945877"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.929108"
                                 y3="-3.924696"
                                 z3="-0.650268"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.979322"
                                 y3="-0.065875"
                                 z3="-1.012037"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.340706"
                                 y3="-3.445832"
                                 z3="-2.459306"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.54058"
                                 y3="-2.461926"
                                 z3="1.365535"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.938847"
                                 y3="-4.297984"
                                 z3="-0.557505"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.204702"
                                 y3="-0.982323"
                                 z3="1.561443"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.550946"
                                 y3="1.033917"
                                 z3="-2.209238"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.192449"
                                 y3="-2.281427"
                                 z3="-1.224322"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.312758"
                                 y3="0.066086"
                                 z3="2.509283"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.382929"
                                 y3="-5.164876"
                                 z3="-1.904293"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.691285"
                                 y3="-4.14126"
                                 z3="-4.092764"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.957431"
                                 y3="-1.764817"
                                 z3="0.537863"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.863189"
                                 y3="-4.943428"
                                 z3="-1.229606"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.572677"
                                 y3="-0.129294"
                                 z3="0.645474"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.515279"
                                 y3="-0.53458"
                                 z3="0.569568"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.399036"
                                 y3="-1.673175"
                                 z3="1.931032"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.285766"
                                 y3="-1.546928"
                                 z3="-1.127778"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.27351"
                                 y3="-6.091232"
                                 z3="1.499996"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.115985"
                                 y3="-0.484976"
                                 z3="-1.421261"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.025866"
                                 y3="-2.483842"
                                 z3="-1.976694"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.225367"
                                 y3="-1.629555"
                                 z3="-0.162244"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.802385"
                                 y3="0.899216"
                                 z3="2.510531"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.05591"
                                 y3="-3.47471"
                                 z3="2.337036"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.302048"
                                 y3="-3.407689"
                                 z3="0.662753"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.702603"
                                 y3="-3.530276"
                                 z3="-0.391493"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.099025"
                                 y3="-1.01787"
                                 z3="3.582134"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.872599"
                                 y3="0.927029"
                                 z3="-0.232221"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.376392"
                                 y3="-3.980583"
                                 z3="-2.151875"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.72488"
                                 y3="-0.885365"
                                 z3="-0.087312"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.153129"
                                 y3="-4.449759"
                                 z3="0.925721"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.648776"
                                 y3="-4.942063"
                                 z3="0.482338"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.69218"
                                 y3="-4.56267"
                                 z3="0.727817"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.770552"
                                 y3="-2.535453"
                                 z3="-0.294308"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.062389"
                                 y3="-1.586953"
                                 z3="-0.17971"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5471,-1.6159,-2.9459;-.9291,-3.9247,-.6503;-7.9793,-.0659,-1.012;-7.3407,-3.4458,-2.4593;-4.5406,-2.4619,1.3655;-2.9388,-4.298,-.5575;-8.2047,-.9823,1.5614;-5.5509,1.0339,-2.2092;-.1924,-2.2814,-1.2243;-3.3128,.0661,2.5093;-.3829,-5.1649,-1.9043;-7.6913,-4.1413,-4.0928;-1.9574,-1.7648,.5379;-7.8632,-4.9434,-1.2296;-5.5727,-.1293,.6455;-3.5153,-.5346,.5696;-6.399,-1.6732,1.931;-4.2858,-1.5469,-1.1278;-8.2735,-6.0912,1.5;-6.116,-.485,-1.4213;-9.0259,-2.4838,-1.9767;-1.2254,-1.6296,-.1622;-2.8024,.8992,2.5105;-7.0559,-3.4747,2.337;-9.302,-3.4077,.6628;-4.7026,-3.5303,-.3915;-6.099,-1.0179,3.5821;-2.8726,.927,-.2322;-5.3764,-3.9806,-2.1519;-10.7249,-.8854,-.0873;-.1531,-4.4498,.9257;-5.6488,-4.9421,.4823;-7.6922,-4.5627,.7278;-6.7706,-2.5355,-.2943;-9.0624,-1.587,-.1797;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">13</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77259346</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01693172</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00351189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01693172</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00351189</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04483807</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01065162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5403,-1.6144,-2.9449;-.938,-3.9333,-.6461;-7.9807,-.0696,-1.0136;-7.3355,-3.4463,-2.4614;-4.5514,-2.46,1.377;-2.9533,-4.2842,-.5395;-8.2119,-.9865,1.557;-5.5472,1.0352,-2.2028;-.2373,-2.2967,-1.2595;-3.2917,.068,2.5128;-.4262,-5.1696,-1.8993;-7.6821,-4.1422,-4.0959;-1.9368,-1.7571,.5503;-7.8552,-4.9451,-1.2322;-5.574,-.1275,.6494;-3.5169,-.5363,.5757;-6.4064,-1.6739,1.9337;-4.2844,-1.5437,-1.1217;-8.2746,-6.0941,1.4954;-6.1156,-.4843,-1.418;-9.022,-2.4858,-1.9829;-1.225,-1.6089,-.1738;-2.7863,.9037,2.5115;-7.0616,-3.4769,2.3363;-9.3032,-3.4122,.6547;-4.7029,-3.5278,-.3859;-6.1064,-1.0184,3.5856;-2.8516,.9153,-.2268;-5.3738,-3.9794,-2.1526;-10.7268,-.8901,-.097;-.1186,-4.4293,.92;-5.6473,-4.9463,.4874;-7.6918,-4.565,.7252;-6.7669,-2.5373,-.2941;-9.064,-1.591,-.1856;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
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               </module>
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">14</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00175365</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
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                     </list>
                     <list cmlx:templateRef="gradrms">
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05130690</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01040340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a7 a17" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">15</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77371158</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00828167</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194652</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00828167</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00194652</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04911620</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01047547</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-1.606123"
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                           <bond atomRefs2="a1 a4" order="S"/>
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                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
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                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a25 a33" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">16</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
                     <list cmlx:templateRef="gradrms">
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05204563</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 x3="-4.696431"
                                 y3="-3.511255"
                                 z3="-0.374207"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.120592"
                                 y3="-1.012064"
                                 z3="3.592635"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.841009"
                                 y3="0.906453"
                                 z3="-0.236045"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.360978"
                                 y3="-3.964332"
                                 z3="-2.148802"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.735651"
                                 y3="-0.905561"
                                 z3="-0.113136"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.028477"
                                 y3="-4.373501"
                                 z3="0.896146"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.633781"
                                 y3="-4.944215"
                                 z3="0.491612"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.681424"
                                 y3="-4.565129"
                                 z3="0.71668"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.757823"
                                 y3="-2.537456"
                                 z3="-0.29233"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.069481"
                                 y3="-1.599903"
                                 z3="-0.194931"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5231,-1.5976,-2.9332;-.9253,-3.986,-.6599;-7.9876,-.0717,-1.0096;-7.3207,-3.436,-2.465;-4.5681,-2.4538,1.3991;-2.947,-4.2724,-.4951;-8.2286,-.9947,1.5526;-5.546,1.0524,-2.1699;-.354,-2.3509,-1.374;-3.2875,.0887,2.5201;-.433,-5.2736,-1.8739;-7.6592,-4.1278,-4.1035;-1.9161,-1.7192,.5937;-7.8349,-4.9418,-1.2423;-5.5807,-.1194,.6668;-3.5103,-.529,.5867;-6.4191,-1.6693,1.941;-4.2754,-1.5261,-1.1011;-8.2657,-6.0982,1.4792;-6.1173,-.4722,-1.397;-9.0137,-2.4831,-1.997;-1.299,-1.6531,-.2102;-2.7954,.932,2.5246;-7.0711,-3.4777,2.3327;-9.303,-3.4237,.6361;-4.6964,-3.5113,-.3742;-6.1206,-1.0121,3.5926;-2.841,.9065,-.236;-5.361,-3.9643,-2.1488;-10.7357,-.9056,-.1131;-.0285,-4.3735,.8961;-5.6338,-4.9442,.4916;-7.6814,-4.5651,.7167;-6.7578,-2.5375,-.2923;-9.0695,-1.5999,-.1949;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">17</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77426480</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00974359</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202964</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00974359</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00202964</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04483317</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00815433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.520876"
                                 y3="-1.591319"
                                 z3="-2.929623"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.918409"
                                 y3="-4.01337"
                                 z3="-0.668818"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.9921"
                                 y3="-0.071684"
                                 z3="-1.006615"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.317093"
                                 y3="-3.432239"
                                 z3="-2.466134"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.56759"
                                 y3="-2.449965"
                                 z3="1.400743"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.940795"
                                 y3="-4.271345"
                                 z3="-0.486318"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.231249"
                                 y3="-0.997861"
                                 z3="1.553207"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.552594"
                                 y3="1.060199"
                                 z3="-2.16013"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.369282"
                                 y3="-2.375955"
                                 z3="-1.386066"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.294936"
                                 y3="0.095693"
                                 z3="2.519567"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.421393"
                                 y3="-5.318426"
                                 z3="-1.869388"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.655506"
                                 y3="-4.121044"
                                 z3="-4.105538"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.911723"
                                 y3="-1.697207"
                                 z3="0.597641"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.83041"
                                 y3="-4.939583"
                                 z3="-1.245774"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.584444"
                                 y3="-0.114351"
                                 z3="0.671566"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.508668"
                                 y3="-0.520863"
                                 z3="0.584791"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.419544"
                                 y3="-1.667632"
                                 z3="1.942861"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.273035"
                                 y3="-1.517138"
                                 z3="-1.097644"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.258401"
                                 y3="-6.099908"
                                 z3="1.473748"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.120798"
                                 y3="-0.466944"
                                 z3="-1.390601"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-9.012047"
                                 y3="-2.482205"
                                 z3="-1.998799"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.310932"
                                 y3="-1.6647"
                                 z3="-0.214768"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.801476"
                                 y3="0.938314"
                                 z3="2.527361"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.070422"
                                 y3="-3.477824"
                                 z3="2.3320"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.300268"
                                 y3="-3.427749"
                                 z3="0.632976"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.694448"
                                 y3="-3.504788"
                                 z3="-0.373831"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.122345"
                                 y3="-1.008316"
                                 z3="3.593591"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.85836"
                                 y3="0.920907"
                                 z3="-0.242004"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.356118"
                                 y3="-3.958626"
                                 z3="-2.14766"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.739712"
                                 y3="-0.913352"
                                 z3="-0.112513"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="-0.023922"
                                 y3="-4.37564"
                                 z3="0.894372"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.628076"
                                 y3="-4.94092"
                                 z3="0.488893"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.674534"
                                 y3="-4.565399"
                                 z3="0.714143"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.754248"
                                 y3="-2.536424"
                                 z3="-0.292114"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.071969"
                                 y3="-1.603443"
                                 z3="-0.194709"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.5209,-1.5913,-2.9296;-.9184,-4.0134,-.6688;-7.9921,-.0717,-1.0066;-7.3171,-3.4322,-2.4661;-4.5676,-2.45,1.4007;-2.9408,-4.2713,-.4863;-8.2312,-.9979,1.5532;-5.5526,1.0602,-2.1601;-.3693,-2.376,-1.3861;-3.2949,.0957,2.5196;-.4214,-5.3184,-1.8694;-7.6555,-4.121,-4.1055;-1.9117,-1.6972,.5976;-7.8304,-4.9396,-1.2458;-5.5844,-.1144,.6716;-3.5087,-.5209,.5848;-6.4195,-1.6676,1.9429;-4.273,-1.5171,-1.0976;-8.2584,-6.0999,1.4737;-6.1208,-.4669,-1.3906;-9.012,-2.4822,-1.9988;-1.3109,-1.6647,-.2148;-2.8015,.9383,2.5274;-7.0704,-3.4778,2.332;-9.3003,-3.4277,.633;-4.6944,-3.5048,-.3738;-6.1223,-1.0083,3.5936;-2.8584,.9209,-.242;-5.3561,-3.9586,-2.1477;-10.7397,-.9134,-.1125;-.0239,-4.3756,.8944;-5.6281,-4.9409,.4889;-7.6745,-4.5654,.7141;-6.7542,-2.5364,-.2921;-9.072,-1.6034,-.1947;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">18</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77450178</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01254611</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01254611</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245451</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.05633190</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01370863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
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                           <bond atomRefs2="a2 a9" order="S"/>
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                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                  </module>
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                        <property dictRef="cml:molmass">
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                        </property>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">20</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  <module cmlx:templateRef="coordinates">
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                        </property>
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               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">21</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                                 y3="1.001166"
                                 z3="-0.234925"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.31121"
                                 y3="-3.952217"
                                 z3="-2.115623"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.750138"
                                 y3="-0.938856"
                                 z3="-0.142809"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.007595"
                                 y3="-4.47748"
                                 z3="0.794025"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.615181"
                                 y3="-4.929843"
                                 z3="0.509393"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.651573"
                                 y3="-4.562145"
                                 z3="0.716601"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.728407"
                                 y3="-2.536956"
                                 z3="-0.284479"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.077247"
                                 y3="-1.614987"
                                 z3="-0.208888"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4771,-1.5916,-2.9093;-.9295,-4.1427,-.7515;-7.9945,-.0767,-1.015;-7.2782,-3.4322,-2.4636;-4.5682,-2.4304,1.4255;-2.9262,-4.3038,-.4266;-8.2439,-1.002,1.5413;-5.5609,1.0739,-2.1349;-.4915,-2.4568,-1.407;-3.342,.1557,2.5299;-.4271,-5.4187,-1.9924;-7.5968,-4.1176,-4.1074;-1.8783,-1.5812,.6499;-7.8,-4.9359,-1.2485;-5.607,-.0981,.6903;-3.502,-.4765,.5943;-6.4288,-1.6503,1.9561;-4.2427,-1.4936,-1.0625;-8.2405,-6.0975,1.4684;-6.1171,-.4552,-1.3628;-8.9801,-2.4875,-2.014;-1.3561,-1.7072,-.2109;-2.8443,.996,2.5386;-7.0814,-3.4663,2.34;-9.2897,-3.4339,.6126;-4.6854,-3.4885,-.3422;-6.1565,-.9813,3.6066;-2.9357,1.0012,-.2349;-5.3112,-3.9522,-2.1156;-10.7501,-.9389,-.1428;.0076,-4.4775,.794;-5.6152,-4.9298,.5094;-7.6516,-4.5621,.7166;-6.7284,-2.537,-.2845;-9.0772,-1.615,-.2089;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">22</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77534053</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01529349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311573</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01529349</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00311573</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.10412567</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02379138</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.450336"
                                 y3="-1.61974"
                                 z3="-2.908662"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.957158"
                                 y3="-4.132787"
                                 z3="-0.801068"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.979102"
                                 y3="-0.083617"
                                 z3="-1.038203"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.260147"
                                 y3="-3.451115"
                                 z3="-2.456924"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.572467"
                                 y3="-2.424091"
                                 z3="1.444179"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.943012"
                                 y3="-4.317717"
                                 z3="-0.40255"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.245379"
                                 y3="-0.989388"
                                 z3="1.523493"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.540633"
                                 y3="1.053243"
                                 z3="-2.156814"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.518124"
                                 y3="-2.420108"
                                 z3="-1.399531"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.353184"
                                 y3="0.144737"
                                 z3="2.552396"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.476797"
                                 y3="-5.35317"
                                 z3="-2.096513"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.565758"
                                 y3="-4.148667"
                                 z3="-4.099076"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.853184"
                                 y3="-1.553963"
                                 z3="0.67011"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.7924"
                                 y3="-4.943587"
                                 z3="-1.23243"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.609943"
                                 y3="-0.09969"
                                 z3="0.684156"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.505457"
                                 y3="-0.470215"
                                 z3="0.608733"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.43657"
                                 y3="-1.640926"
                                 z3="1.959486"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.226219"
                                 y3="-1.505108"
                                 z3="-1.045271"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.260097"
                                 y3="-6.086372"
                                 z3="1.491166"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.100011"
                                 y3="-0.467822"
                                 z3="-1.369717"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.960932"
                                 y3="-2.498492"
                                 z3="-2.02133"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.342386"
                                 y3="-1.681491"
                                 z3="-0.201135"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.855677"
                                 y3="0.985324"
                                 z3="2.559407"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.096397"
                                 y3="-3.45133"
                                 z3="2.350851"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.291882"
                                 y3="-3.422323"
                                 z3="0.607669"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.689104"
                                 y3="-3.500053"
                                 z3="-0.314678"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.181441"
                                 y3="-0.96541"
                                 z3="3.61017"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-2.931355"
                                 y3="1.019762"
                                 z3="-0.191492"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.296563"
                                 y3="-3.972408"
                                 z3="-2.094467"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.745308"
                                 y3="-0.929453"
                                 z3="-0.176003"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.008092"
                                 y3="-4.539502"
                                 z3="0.70922"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.628044"
                                 y3="-4.935315"
                                 z3="0.54507"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.659579"
                                 y3="-4.55891"
                                 z3="0.732011"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.717721"
                                 y3="-2.540816"
                                 z3="-0.279018"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.073446"
                                 y3="-1.610589"
                                 z3="-0.22482"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4503,-1.6197,-2.9087;-.9572,-4.1328,-.8011;-7.9791,-.0836,-1.0382;-7.2601,-3.4511,-2.4569;-4.5725,-2.4241,1.4442;-2.943,-4.3177,-.4026;-8.2454,-.9894,1.5235;-5.5406,1.0532,-2.1568;-.5181,-2.4201,-1.3995;-3.3532,.1447,2.5524;-.4768,-5.3532,-2.0965;-7.5658,-4.1487,-4.0991;-1.8532,-1.554,.6701;-7.7924,-4.9436,-1.2324;-5.6099,-.0997,.6842;-3.5055,-.4702,.6087;-6.4366,-1.6409,1.9595;-4.2262,-1.5051,-1.0453;-8.2601,-6.0864,1.4912;-6.1,-.4678,-1.3697;-8.9609,-2.4985,-2.0213;-1.3424,-1.6815,-.2011;-2.8557,.9853,2.5594;-7.0964,-3.4513,2.3509;-9.2919,-3.4223,.6077;-4.6891,-3.5001,-.3147;-6.1814,-.9654,3.6102;-2.9314,1.0198,-.1915;-5.2966,-3.9724,-2.0945;-10.7453,-.9295,-.176;.0081,-4.5395,.7092;-5.628,-4.9353,.5451;-7.6596,-4.5589,.732;-6.7177,-2.5408,-.279;-9.0734,-1.6106,-.2248;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">23</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77597020</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803040</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00803040</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00223482</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.07347509</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01820241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.425163"
                                 y3="-1.631061"
                                 z3="-2.90192"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.968797"
                                 y3="-4.15642"
                                 z3="-0.842149"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.969459"
                                 y3="-0.086583"
                                 z3="-1.050717"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.24204"
                                 y3="-3.457726"
                                 z3="-2.452507"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.576938"
                                 y3="-2.41968"
                                 z3="1.460546"/>
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                           <bond atomRefs2="a1 a4" order="S"/>
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                           <bond atomRefs2="a2 a9" order="S"/>
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                           <bond atomRefs2="a2 a31" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                        <formula concise="H2Nb8O25"/>
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                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
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                     </list>
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                        <formula concise="H2Nb8O25"/>
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                        </property>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">25</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">26</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 z3="-0.123982"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.256353"
                                 y3="-3.975944"
                                 z3="-2.064077"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.744756"
                                 y3="-0.94145"
                                 z3="-0.226053"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.046305"
                                 y3="-4.613491"
                                 z3="0.574368"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.616856"
                                 y3="-4.930254"
                                 z3="0.592207"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.646544"
                                 y3="-4.55785"
                                 z3="0.746026"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.686917"
                                 y3="-2.541551"
                                 z3="-0.27238"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.070197"
                                 y3="-1.616016"
                                 z3="-0.249521"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4049,-1.6392,-2.9013;-1.0027,-4.192,-.8734;-7.9665,-.0965,-1.068;-7.2171,-3.4661,-2.4528;-4.5729,-2.3989,1.476;-2.9398,-4.3056,-.3368;-8.254,-.9814,1.4958;-5.5232,1.044,-2.1698;-.6021,-2.4698,-1.4643;-3.3789,.1182,2.5955;-.6283,-5.4021,-2.2099;-7.5019,-4.1761,-4.0936;-1.7978,-1.4365,.6885;-7.7531,-4.9512,-1.2182;-5.6244,-.0861,.6825;-3.5111,-.4289,.6322;-6.4481,-1.6237,1.9657;-4.1895,-1.4892,-1.0068;-8.2588,-6.0785,1.5079;-6.0811,-.4694,-1.3684;-8.9248,-2.5177,-2.0371;-1.3643,-1.6786,-.1966;-2.8978,.9685,2.6224;-7.1088,-3.4316,2.3589;-9.2803,-3.422,.5905;-4.6842,-3.4918,-.2729;-6.2292,-.9356,3.6157;-2.9868,1.1033,-.124;-5.2564,-3.9759,-2.0641;-10.7448,-.9415,-.2261;.0463,-4.6135,.5744;-5.6169,-4.9303,.5922;-7.6465,-4.5579,.746;-6.6869,-2.5416,-.2724;-9.0702,-1.616,-.2495;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">27</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77687322</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00614505</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164330</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00614505</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00164330</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.08928468</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02488385</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.397534"
                                 y3="-1.641287"
                                 z3="-2.905448"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.994344"
                                 y3="-4.225703"
                                 z3="-0.882505"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.964905"
                                 y3="-0.10004"
                                 z3="-1.08324"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.202227"
                                 y3="-3.468946"
                                 z3="-2.453845"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.569161"
                                 y3="-2.381566"
                                 z3="1.482655"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.918291"
                                 y3="-4.276513"
                                 z3="-0.303082"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.25795"
                                 y3="-0.975615"
                                 z3="1.484268"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.518829"
                                 y3="1.042506"
                                 z3="-2.188129"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.592876"
                                 y3="-2.514905"
                                 z3="-1.50018"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.368745"
                                 y3="0.058697"
                                 z3="2.620696"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.717609"
                                 y3="-5.465238"
                                 z3="-2.211586"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.485076"
                                 y3="-4.185956"
                                 z3="-4.091066"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.791103"
                                 y3="-1.364196"
                                 z3="0.64413"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.734192"
                                 y3="-4.954149"
                                 z3="-1.209856"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.634094"
                                 y3="-0.076541"
                                 z3="0.677566"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.526761"
                                 y3="-0.399746"
                                 z3="0.641765"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.451992"
                                 y3="-1.617822"
                                 z3="1.964052"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.173954"
                                 y3="-1.469189"
                                 z3="-0.993994"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.256605"
                                 y3="-6.07718"
                                 z3="1.515681"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.076061"
                                 y3="-0.465509"
                                 z3="-1.378286"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.915154"
                                 y3="-2.527987"
                                 z3="-2.039844"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.388772"
                                 y3="-1.670443"
                                 z3="-0.230267"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.909625"
                                 y3="0.920498"
                                 z3="2.672176"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.108873"
                                 y3="-3.423215"
                                 z3="2.358343"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.272679"
                                 y3="-3.422854"
                                 z3="0.587336"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.685598"
                                 y3="-3.481611"
                                 z3="-0.258507"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.256714"
                                 y3="-0.923461"
                                 z3="3.613581"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.057458"
                                 y3="1.176711"
                                 z3="-0.062682"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.243693"
                                 y3="-3.968792"
                                 z3="-2.056283"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.746666"
                                 y3="-0.946004"
                                 z3="-0.241436"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.099001"
                                 y3="-4.649755"
                                 z3="0.533125"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.603965"
                                 y3="-4.923153"
                                 z3="0.610843"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.640833"
                                 y3="-4.560082"
                                 z3="0.751832"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.673818"
                                 y3="-2.536569"
                                 z3="-0.272256"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.070568"
                                 y3="-1.615491"
                                 z3="-0.257144"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3975,-1.6413,-2.9054;-.9943,-4.2257,-.8825;-7.9649,-.1,-1.0832;-7.2022,-3.4689,-2.4538;-4.5692,-2.3816,1.4827;-2.9183,-4.2765,-.3031;-8.2579,-.9756,1.4843;-5.5188,1.0425,-2.1881;-.5929,-2.5149,-1.5002;-3.3687,.0587,2.6207;-.7176,-5.4652,-2.2116;-7.4851,-4.186,-4.0911;-1.7911,-1.3642,.6441;-7.7342,-4.9541,-1.2099;-5.6341,-.0765,.6776;-3.5268,-.3997,.6418;-6.452,-1.6178,1.9641;-4.174,-1.4692,-.994;-8.2566,-6.0772,1.5157;-6.0761,-.4655,-1.3783;-8.9152,-2.528,-2.0398;-1.3888,-1.6704,-.2303;-2.9096,.9205,2.6722;-7.1089,-3.4232,2.3583;-9.2727,-3.4229,.5873;-4.6856,-3.4816,-.2585;-6.2567,-.9235,3.6136;-3.0575,1.1767,-.0627;-5.2437,-3.9688,-2.0563;-10.7467,-.946,-.2414;.099,-4.6498,.5331;-5.604,-4.9232,.6108;-7.6408,-4.5601,.7518;-6.6738,-2.5366,-.2723;-9.0706,-1.6155,-.2571;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">28</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77740103</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00942055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00942055</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00213738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02724989</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00815033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.398542"
                                 y3="-1.646545"
                                 z3="-2.910565"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.9972"
                                 y3="-4.222897"
                                 z3="-0.884797"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.962278"
                                 y3="-0.101796"
                                 z3="-1.089456"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.199595"
                                 y3="-3.474001"
                                 z3="-2.452599"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.567503"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3985,-1.6465,-2.9106;-.9972,-4.2229,-.8848;-7.9623,-.1018,-1.0895;-7.1996,-3.474,-2.4526;-4.5675,-2.3756,1.4829;-2.9168,-4.2635,-.3013;-8.258,-.9725,1.4802;-5.515,1.0377,-2.2007;-.5693,-2.5146,-1.4904;-3.3592,.0359,2.6287;-.7449,-5.4526,-2.2292;-7.4847,-4.1958,-4.0869;-1.7881,-1.3482,.6315;-7.7316,-4.9573,-1.2039;-5.6354,-.0745,.6707;-3.5323,-.3944,.6451;-6.4521,-1.6156,1.9607;-4.1729,-1.4686,-.9964;-8.2581,-6.0761,1.5226;-6.0732,-.4679,-1.3873;-8.9132,-2.534,-2.0387;-1.3836,-1.668,-.2367;-2.9137,.904,2.6908;-7.1077,-3.4199,2.3594;-9.2706,-3.4218,.5897;-4.6853,-3.4807,-.2557;-6.2614,-.9168,3.6093;-3.0771,1.1958,-.0393;-5.242,-3.9714,-2.0527;-10.744,-.9446,-.2448;.0911,-4.674,.5281;-5.6009,-4.9204,.6159;-7.6421,-4.5608,.7557;-6.6725,-2.5354,-.2726;-9.0681,-1.6143,-.2589;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
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               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">29</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
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                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">30</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                  </module>
                  <module cmlx:templateRef="coordinates">
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">31</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="1.24554"
                                 z3="0.045563"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.221669"
                                 y3="-3.978329"
                                 z3="-2.026761"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.725999"
                                 y3="-0.939838"
                                 z3="-0.272936"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.104704"
                                 y3="-4.76763"
                                 z3="0.458326"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.58891"
                                 y3="-4.903133"
                                 z3="0.637623"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.652959"
                                 y3="-4.558453"
                                 z3="0.76719"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.671139"
                                 y3="-2.529416"
                                 z3="-0.267357"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.050047"
                                 y3="-1.609688"
                                 z3="-0.271162"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.384,-1.6617,-2.9231;-1.0084,-4.246,-.9143;-7.9459,-.1059,-1.1088;-7.1766,-3.4887,-2.4417;-4.5713,-2.3495,1.4966;-2.9046,-4.231,-.268;-8.2693,-.9638,1.4715;-5.4886,1.0274,-2.2281;-.5693,-2.5309,-1.4853;-3.3268,-.0092,2.661;-.8144,-5.4288,-2.3116;-7.4576,-4.2295,-4.0679;-1.7873,-1.2959,.5773;-7.7129,-4.9687,-1.1836;-5.6447,-.0677,.6599;-3.5499,-.3795,.673;-6.4602,-1.6021,1.9525;-4.1746,-1.4659,-.9979;-8.2619,-6.0723,1.5433;-6.0543,-.4739,-1.4107;-8.8919,-2.5534,-2.0415;-1.4029,-1.6875,-.2733;-2.9885,.9007,2.7702;-7.1078,-3.4073,2.3651;-9.2675,-3.4206,.5893;-4.6742,-3.4684,-.2325;-6.2719,-.8902,3.5965;-3.1343,1.2455,.0456;-5.2217,-3.9783,-2.0268;-10.726,-.9398,-.2729;.1047,-4.7676,.4583;-5.5889,-4.9031,.6376;-7.653,-4.5585,.7672;-6.6711,-2.5294,-.2674;-9.05,-1.6097,-.2712;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">32</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77860128</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484831</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129859</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00484831</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00129859</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04538877</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01243924</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.36815"
                                 y3="-1.666048"
                                 z3="-2.921197"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.019132"
                                 y3="-4.263476"
                                 z3="-0.937573"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.938834"
                                 y3="-0.107696"
                                 z3="-1.113853"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.161892"
                                 y3="-3.49269"
                                 z3="-2.435713"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.571613"
                                 y3="-2.340645"
                                 z3="1.507804"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.897912"
                                 y3="-4.22981"
                                 z3="-0.246651"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.277023"
                                 y3="-0.963152"
                                 z3="1.471276"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.47831"
                                 y3="1.027027"
                                 z3="-2.224747"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.581804"
                                 y3="-2.548173"
                                 z3="-1.509266"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.324992"
                                 y3="-0.004868"
                                 z3="2.674738"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.854335"
                                 y3="-5.442031"
                                 z3="-2.342279"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.43231"
                                 y3="-4.237936"
                                 z3="-4.062232"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.78686"
                                 y3="-1.277747"
                                 z3="0.562376"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.702478"
                                 y3="-4.972869"
                                 z3="-1.18014"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.649241"
                                 y3="-0.065501"
                                 z3="0.665461"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.553838"
                                 y3="-0.376572"
                                 z3="0.690269"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.466358"
                                 y3="-1.59717"
                                 z3="1.954269"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.177238"
                                 y3="-1.463444"
                                 z3="-0.98829"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.261835"
                                 y3="-6.070714"
                                 z3="1.546919"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.044055"
                                 y3="-0.475899"
                                 z3="-1.410404"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.878169"
                                 y3="-2.55871"
                                 z3="-2.046703"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.412684"
                                 y3="-1.683684"
                                 z3="-0.283569"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.028074"
                                 y3="0.918488"
                                 z3="2.789061"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.111341"
                                 y3="-3.403288"
                                 z3="2.368588"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.269416"
                                 y3="-3.422504"
                                 z3="0.583985"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.666339"
                                 y3="-3.462495"
                                 z3="-0.219051"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.276478"
                                 y3="-0.881332"
                                 z3="3.595917"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.147586"
                                 y3="1.252679"
                                 z3="0.068027"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.207936"
                                 y3="-3.978529"
                                 z3="-2.014333"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.717926"
                                 y3="-0.94257"
                                 z3="-0.29298"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.11483"
                                 y3="-4.790673"
                                 z3="0.412937"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.588723"
                                 y3="-4.895454"
                                 z3="0.647116"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.656668"
                                 y3="-4.555566"
                                 z3="0.769649"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.67193"
                                 y3="-2.527698"
                                 z3="-0.262302"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.041071"
                                 y3="-1.610357"
                                 z3="-0.278697"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbOOOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3681,-1.666,-2.9212;-1.0191,-4.2635,-.9376;-7.9388,-.1077,-1.1139;-7.1619,-3.4927,-2.4357;-4.5716,-2.3406,1.5078;-2.8979,-4.2298,-.2467;-8.277,-.9632,1.4713;-5.4783,1.027,-2.2247;-.5818,-2.5482,-1.5093;-3.325,-.0049,2.6747;-.8543,-5.442,-2.3423;-7.4323,-4.2379,-4.0622;-1.7869,-1.2777,.5624;-7.7025,-4.9729,-1.1801;-5.6492,-.0655,.6655;-3.5538,-.3766,.6903;-6.4664,-1.5972,1.9543;-4.1772,-1.4634,-.9883;-8.2618,-6.0707,1.5469;-6.0441,-.4759,-1.4104;-8.8782,-2.5587,-2.0467;-1.4127,-1.6837,-.2836;-3.0281,.9185,2.7891;-7.1113,-3.4033,2.3686;-9.2694,-3.4225,.584;-4.6663,-3.4625,-.2191;-6.2765,-.8813,3.5959;-3.1476,1.2527,.068;-5.2079,-3.9785,-2.0143;-10.7179,-.9426,-.293;.1148,-4.7907,.4129;-5.5887,-4.8955,.6471;-7.6567,-4.5556,.7696;-6.6719,-2.5277,-.2623;-9.0411,-1.6104,-.2787;/R:/0/N:2,16,35,33,4,17,20,26,9,11,31,10,13,28,30,19,12,27,8,34,6,25,21,14,7,24,3,1,32,29,5,15,18/E:(9,10,11)(12,13)/CRV:1.4,8.6,9.1,10.1,11.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">33</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77870127</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123109</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00415209</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00123109</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02251320</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00498210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.362068"
                                 y3="-1.668411"
                                 z3="-2.919873"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.022681"
                                 y3="-4.268189"
                                 z3="-0.946641"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.936967"
                                 y3="-0.109327"
                                 z3="-1.117259"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.156496"
                                 y3="-3.495049"
                                 z3="-2.434357"/>
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                                 id="a5"
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                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-4(16)22-3(15)23-5(17,24-4,30-8)28-7(19,27-3)32(2(12,13,14)33(7)8)6(18,25-3,26-4)31-8/h12-13H">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">35</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77878368</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00384601</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105603</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00384601</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00105603</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01636248</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00347572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="-6.342252"
                                 y3="-1.678725"
                                 z3="-2.9157"/>
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                                 y3="-4.27849"
                                 z3="-0.979286"/>
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                                 y3="-0.115871"
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                                 y3="-3.506381"
                                 z3="-2.428788"/>
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                                 y3="-4.235337"
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                                 y3="-0.956754"
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                                 x3="-9.270478"
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                                 x3="-9.033249"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">36</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77883487</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00310416</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00096289</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04106446</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 id="a1"
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                                 y3="-3.46209"
                                 z3="-0.198074"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.305328"
                                 y3="-0.854349"
                                 z3="3.595543"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.171965"
                                 y3="1.264303"
                                 z3="0.092209"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.184515"
                                 y3="-3.982051"
                                 z3="-1.991334"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.710585"
                                 y3="-0.951457"
                                 z3="-0.33549"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.148563"
                                 y3="-4.885127"
                                 z3="0.292521"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.589074"
                                 y3="-4.881137"
                                 z3="0.674115"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.651491"
                                 y3="-4.544342"
                                 z3="0.781102"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.674137"
                                 y3="-2.529118"
                                 z3="-0.257438"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.032564"
                                 y3="-1.616103"
                                 z3="-0.301494"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.347,-1.6826,-2.9181;-1.034,-4.2719,-.9811;-7.9309,-.1184,-1.1316;-7.1414,-3.5127,-2.4278;-4.5692,-2.326,1.5246;-2.8866,-4.2386,-.199;-8.2864,-.9538,1.4561;-5.4685,1.0131,-2.2332;-.5938,-2.5348,-1.4675;-3.3301,.0024,2.6971;-.9653,-5.3775,-2.4509;-7.392,-4.2655,-4.0533;-1.7842,-1.25,.5797;-7.6862,-4.9823,-1.1691;-5.6557,-.0587,.6659;-3.5628,-.3708,.7124;-6.4841,-1.5812,1.9573;-4.1747,-1.4657,-.9679;-8.2605,-6.0538,1.5663;-6.0303,-.4882,-1.4128;-8.8627,-2.5765,-2.0627;-1.4223,-1.6936,-.2512;-3.0177,.9224,2.7989;-7.1255,-3.3834,2.3787;-9.2699,-3.4214,.5758;-4.6548,-3.4621,-.1981;-6.3053,-.8543,3.5955;-3.172,1.2643,.0922;-5.1845,-3.9821,-1.9913;-10.7106,-.9515,-.3355;.1486,-4.8851,.2925;-5.5891,-4.8811,.6741;-7.6515,-4.5443,.7811;-6.6741,-2.5291,-.2574;-9.0326,-1.6161,-.3015;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">37</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77892110</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298382</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095253</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00298382</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00095253</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02532003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00477902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.346831"
                                 y3="-1.684559"
                                 z3="-2.919004"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.035601"
                                 y3="-4.276012"
                                 z3="-0.984963"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.930896"
                                 y3="-0.119871"
                                 z3="-1.133335"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.139753"
                                 y3="-3.515932"
                                 z3="-2.426815"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.570528"
                                 y3="-2.32189"
                                 z3="1.525028"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.883136"
                                 y3="-4.237596"
                                 z3="-0.192701"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.288584"
                                 y3="-0.952813"
                                 z3="1.454472"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.468405"
                                 y3="1.011449"
                                 z3="-2.235252"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.587758"
                                 y3="-2.537108"
                                 z3="-1.458184"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.332533"
                                 y3="0.00336"
                                 z3="2.700778"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.982924"
                                 y3="-5.367126"
                                 z3="-2.466228"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.389067"
                                 y3="-4.270441"
                                 z3="-4.051764"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.784467"
                                 y3="-1.242393"
                                 z3="0.579942"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.683455"
                                 y3="-4.98356"
                                 z3="-1.167455"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.657425"
                                 y3="-0.057047"
                                 z3="0.66506"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.565057"
                                 y3="-0.368926"
                                 z3="0.715202"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.48736"
                                 y3="-1.577887"
                                 z3="1.956731"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.17433"
                                 y3="-1.465439"
                                 z3="-0.968273"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.257565"
                                 y3="-6.051476"
                                 z3="1.56899"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.029869"
                                 y3="-0.489764"
                                 z3="-1.414258"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.861353"
                                 y3="-2.579889"
                                 z3="-2.064724"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.417404"
                                 y3="-1.690866"
                                 z3="-0.246515"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.018028"
                                 y3="0.922267"
                                 z3="2.8050"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.125768"
                                 y3="-3.380975"
                                 z3="2.380619"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.268367"
                                 y3="-3.421869"
                                 z3="0.57503"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.6517"
                                 y3="-3.460884"
                                 z3="-0.197053"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.308881"
                                 y3="-0.848675"
                                 z3="3.59368"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.176626"
                                 y3="1.268446"
                                 z3="0.099059"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.181149"
                                 y3="-3.982263"
                                 z3="-1.988659"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.709862"
                                 y3="-0.953503"
                                 z3="-0.339224"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.149207"
                                 y3="-4.910447"
                                 z3="0.275693"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.586385"
                                 y3="-4.878598"
                                 z3="0.676654"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.649058"
                                 y3="-4.542212"
                                 z3="0.782663"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.675406"
                                 y3="-2.529082"
                                 z3="-0.257271"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.031399"
                                 y3="-1.61753"
                                 z3="-0.304508"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3468,-1.6846,-2.919;-1.0356,-4.276,-.985;-7.9309,-.1199,-1.1333;-7.1398,-3.5159,-2.4268;-4.5705,-2.3219,1.525;-2.8831,-4.2376,-.1927;-8.2886,-.9528,1.4545;-5.4684,1.0114,-2.2353;-.5878,-2.5371,-1.4582;-3.3325,.0034,2.7008;-.9829,-5.3671,-2.4662;-7.3891,-4.2704,-4.0518;-1.7845,-1.2424,.5799;-7.6835,-4.9836,-1.1675;-5.6574,-.057,.6651;-3.5651,-.3689,.7152;-6.4874,-1.5779,1.9567;-4.1743,-1.4654,-.9683;-8.2576,-6.0515,1.569;-6.0299,-.4898,-1.4143;-8.8614,-2.5799,-2.0647;-1.4174,-1.6909,-.2465;-3.018,.9223,2.805;-7.1258,-3.381,2.3806;-9.2684,-3.4219,.575;-4.6517,-3.4609,-.1971;-6.3089,-.8487,3.5937;-3.1766,1.2684,.0991;-5.1811,-3.9823,-1.9887;-10.7099,-.9535,-.3392;.1492,-4.9104,.2757;-5.5864,-4.8786,.6767;-7.6491,-4.5422,.7827;-6.6754,-2.5291,-.2573;-9.0314,-1.6175,-.3045;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">38</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77895626</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00303654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00303654</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00091142</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.04713198</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01014792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
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                           <bond atomRefs2="a2 a9" order="S"/>
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                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
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                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
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                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  <module cmlx:templateRef="convergence">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">40</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77901464</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422979</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085835</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00422979</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00085835</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01328587</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 y3="-1.69072"
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                                 y3="-4.285591"
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                           <bond atomRefs2="a2 a9" order="S"/>
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                           <bond atomRefs2="a2 a31" order="S"/>
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                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
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                           <bond atomRefs2="a7 a17" order="S"/>
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                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
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                           <bond atomRefs2="a25 a33" order="S"/>
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                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">41</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77907809</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00207412</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
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                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01628714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
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                                 id="a26"
                                 x3="-4.645475"
                                 y3="-3.454744"
                                 z3="-0.187495"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.322185"
                                 y3="-0.834634"
                                 z3="3.594335"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.182395"
                                 y3="1.280088"
                                 z3="0.110149"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.169006"
                                 y3="-3.981377"
                                 z3="-1.978957"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.711081"
                                 y3="-0.964319"
                                 z3="-0.354777"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.142342"
                                 y3="-4.978426"
                                 z3="0.216854"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.576932"
                                 y3="-4.874901"
                                 z3="0.689664"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.639406"
                                 y3="-4.538056"
                                 z3="0.788882"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.672233"
                                 y3="-2.529408"
                                 z3="-0.254812"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.031452"
                                 y3="-1.623084"
                                 z3="-0.313646"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3359,-1.6924,-2.9162;-1.055,-4.2869,-1.0018;-7.9305,-.1235,-1.1425;-7.1304,-3.5221,-2.4241;-4.5788,-2.311,1.5305;-2.8796,-4.2305,-.1706;-8.297,-.9514,1.4488;-5.4617,1.0061,-2.2379;-.5711,-2.5457,-1.4352;-3.3414,.0094,2.707;-1.0537,-5.3344,-2.5151;-7.3684,-4.2833,-4.0479;-1.7848,-1.2224,.583;-7.6676,-4.9873,-1.1623;-5.6631,-.0534,.6636;-3.571,-.359,.7224;-6.4956,-1.5685,1.9583;-4.1657,-1.4608,-.9596;-8.2452,-6.0488,1.5742;-6.0287,-.4916,-1.4147;-8.854,-2.5888,-2.0712;-1.4111,-1.6934,-.2271;-3.0215,.9266,2.8102;-7.1249,-3.375,2.3859;-9.2632,-3.4242,.5704;-4.6455,-3.4547,-.1875;-6.3222,-.8346,3.5943;-3.1824,1.2801,.1101;-5.169,-3.9814,-1.979;-10.7111,-.9643,-.3548;.1423,-4.9784,.2169;-5.5769,-4.8749,.6897;-7.6394,-4.5381,.7889;-6.6722,-2.5294,-.2548;-9.0315,-1.6231,-.3136;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">42</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77908582</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183183</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048980</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00183183</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00048980</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03023134</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00661884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.329314"
                                 y3="-1.695137"
                                 z3="-2.91445"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.061292"
                                 y3="-4.29306"
                                 z3="-1.010519"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.930069"
                                 y3="-0.124674"
                                 z3="-1.146544"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.124893"
                                 y3="-3.524213"
                                 z3="-2.422644"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.582283"
                                 y3="-2.306638"
                                 z3="1.534457"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.876757"
                                 y3="-4.227302"
                                 z3="-0.15881"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.300561"
                                 y3="-0.950819"
                                 z3="1.446138"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.458225"
                                 y3="1.004614"
                                 z3="-2.237891"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.569874"
                                 y3="-2.550682"
                                 z3="-1.428559"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.345404"
                                 y3="0.013463"
                                 z3="2.710835"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.081521"
                                 y3="-5.324517"
                                 z3="-2.534516"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.35707"
                                 y3="-4.287936"
                                 z3="-4.046118"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.787976"
                                 y3="-1.216503"
                                 z3="0.583669"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.660478"
                                 y3="-4.988572"
                                 z3="-1.160113"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.66544"
                                 y3="-0.051517"
                                 z3="0.663602"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.573212"
                                 y3="-0.35495"
                                 z3="0.726085"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.499064"
                                 y3="-1.5643"
                                 z3="1.959424"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.163132"
                                 y3="-1.458442"
                                 z3="-0.954759"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.240208"
                                 y3="-6.04758"
                                 z3="1.576311"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.027851"
                                 y3="-0.491753"
                                 z3="-1.414125"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.849909"
                                 y3="-2.592236"
                                 z3="-2.07443"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.415382"
                                 y3="-1.696139"
                                 z3="-0.221863"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.025155"
                                 y3="0.930655"
                                 z3="2.813481"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.125423"
                                 y3="-3.371949"
                                 z3="2.388081"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.261367"
                                 y3="-3.425214"
                                 z3="0.567916"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.642845"
                                 y3="-3.451291"
                                 z3="-0.181983"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.327683"
                                 y3="-0.828504"
                                 z3="3.594681"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.184809"
                                 y3="1.284623"
                                 z3="0.11449"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.162742"
                                 y3="-3.98061"
                                 z3="-1.973294"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.711521"
                                 y3="-0.969178"
                                 z3="-0.362713"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.144661"
                                 y3="-5.007249"
                                 z3="0.186622"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.573391"
                                 y3="-4.872541"
                                 z3="0.695524"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.635529"
                                 y3="-4.536147"
                                 z3="0.791493"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.670782"
                                 y3="-2.529266"
                                 z3="-0.253304"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.031223"
                                 y3="-1.625542"
                                 z3="-0.31776"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3293,-1.6951,-2.9144;-1.0613,-4.2931,-1.0105;-7.9301,-.1247,-1.1465;-7.1249,-3.5242,-2.4226;-4.5823,-2.3066,1.5345;-2.8768,-4.2273,-.1588;-8.3006,-.9508,1.4461;-5.4582,1.0046,-2.2379;-.5699,-2.5507,-1.4286;-3.3454,.0135,2.7108;-1.0815,-5.3245,-2.5345;-7.3571,-4.2879,-4.0461;-1.788,-1.2165,.5837;-7.6605,-4.9886,-1.1601;-5.6654,-.0515,.6636;-3.5732,-.3549,.7261;-6.4991,-1.5643,1.9594;-4.1631,-1.4584,-.9548;-8.2402,-6.0476,1.5763;-6.0279,-.4918,-1.4141;-8.8499,-2.5922,-2.0744;-1.4154,-1.6961,-.2219;-3.0252,.9307,2.8135;-7.1254,-3.3719,2.3881;-9.2614,-3.4252,.5679;-4.6428,-3.4513,-.182;-6.3277,-.8285,3.5947;-3.1848,1.2846,.1145;-5.1627,-3.9806,-1.9733;-10.7115,-.9692,-.3627;.1447,-5.0072,.1866;-5.5734,-4.8725,.6955;-7.6355,-4.5361,.7915;-6.6708,-2.5293,-.2533;-9.0312,-1.6255,-.3178;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">43</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77907417</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155080</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00155080</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049251</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01804668</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00389738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.325957"
                                 y3="-1.696917"
                                 z3="-2.913625"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.065285"
                                 y3="-4.295545"
                                 z3="-1.015254"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.929999"
                                 y3="-0.125533"
                                 z3="-1.148737"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.122091"
                                 y3="-3.525619"
                                 z3="-2.421786"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.584168"
                                 y3="-2.304308"
                                 z3="1.536618"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.875368"
                                 y3="-4.225516"
                                 z3="-0.152822"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.302326"
                                 y3="-0.950565"
                                 z3="1.444504"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.456603"
                                 y3="1.003616"
                                 z3="-2.238091"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.567335"
                                 y3="-2.552456"
                                 z3="-1.421439"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.347622"
                                 y3="0.016539"
                                 z3="2.712504"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.096936"
                                 y3="-5.31478"
                                 z3="-2.547166"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.351289"
                                 y3="-4.290774"
                                 z3="-4.045056"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.789555"
                                 y3="-1.213836"
                                 z3="0.584871"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.656801"
                                 y3="-4.989352"
                                 z3="-1.158776"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.66653"
                                 y3="-0.050482"
                                 z3="0.663169"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.574113"
                                 y3="-0.352888"
                                 z3="0.72763"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.500724"
                                 y3="-1.561972"
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                           <atom elementType="O"
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                                 x3="-4.161997"
                                 y3="-1.457487"
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                                 id="a19"
                                 x3="-8.237374"
                                 y3="-6.046994"
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                           <atom elementType="Nb"
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                                 x3="-6.02769"
                                 y3="-0.492036"
                                 z3="-1.41398"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.847836"
                                 y3="-2.594311"
                                 z3="-2.076086"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.415719"
                                 y3="-1.69868"
                                 z3="-0.217156"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.026855"
                                 y3="0.933599"
                                 z3="2.814666"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.125684"
                                 y3="-3.370209"
                                 z3="2.389314"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.260362"
                                 y3="-3.425912"
                                 z3="0.566738"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.641489"
                                 y3="-3.449482"
                                 z3="-0.179147"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.330268"
                                 y3="-0.824919"
                                 z3="3.594541"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.185435"
                                 y3="1.286604"
                                 z3="0.115735"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.1595"
                                 y3="-3.980545"
                                 z3="-1.970179"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.711864"
                                 y3="-0.972058"
                                 z3="-0.366734"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.143167"
                                 y3="-5.025296"
                                 z3="0.169963"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.571497"
                                 y3="-4.871351"
                                 z3="0.698604"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.633338"
                                 y3="-4.535177"
                                 z3="0.793044"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.6701"
                                 y3="-2.529337"
                                 z3="-0.25254"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.031182"
                                 y3="-1.627132"
                                 z3="-0.319859"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.326,-1.6969,-2.9136;-1.0653,-4.2955,-1.0153;-7.93,-.1255,-1.1487;-7.1221,-3.5256,-2.4218;-4.5842,-2.3043,1.5366;-2.8754,-4.2255,-.1528;-8.3023,-.9506,1.4445;-5.4566,1.0036,-2.2381;-.5673,-2.5525,-1.4214;-3.3476,.0165,2.7125;-1.0969,-5.3148,-2.5472;-7.3513,-4.2908,-4.0451;-1.7896,-1.2138,.5849;-7.6568,-4.9894,-1.1588;-5.6665,-.0505,.6632;-3.5741,-.3529,.7276;-6.5007,-1.562,1.9599;-4.162,-1.4575,-.9526;-8.2374,-6.047,1.5777;-6.0277,-.492,-1.414;-8.8478,-2.5943,-2.0761;-1.4157,-1.6987,-.2172;-3.0269,.9336,2.8147;-7.1257,-3.3702,2.3893;-9.2604,-3.4259,.5667;-4.6415,-3.4495,-.1791;-6.3303,-.8249,3.5945;-3.1854,1.2866,.1157;-5.1595,-3.9805,-1.9702;-10.7119,-.9721,-.3667;.1432,-5.0253,.17;-5.5715,-4.8714,.6986;-7.6333,-4.5352,.793;-6.6701,-2.5293,-.2525;-9.0312,-1.6271,-.3199;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">44</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77906384</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052784</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00165930</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00052784</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01342967</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00258614</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.324909"
                                 y3="-1.69762"
                                 z3="-2.913235"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.066574"
                                 y3="-4.296205"
                                 z3="-1.016535"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.930984"
                                 y3="-0.125964"
                                 z3="-1.149461"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.121426"
                                 y3="-3.526097"
                                 z3="-2.421539"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.585589"
                                 y3="-2.303392"
                                 z3="1.537561"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.874694"
                                 y3="-4.224278"
                                 z3="-0.150364"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.30311"
                                 y3="-0.950827"
                                 z3="1.443711"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.456851"
                                 y3="1.003443"
                                 z3="-2.2378"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.562187"
                                 y3="-2.552762"
                                 z3="-1.412019"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.349163"
                                 y3="0.020004"
                                 z3="2.712221"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.103571"
                                 y3="-5.305141"
                                 z3="-2.554992"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.349474"
                                 y3="-4.291743"
                                 z3="-4.044791"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.79133"
                                 y3="-1.213895"
                                 z3="0.586152"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.655372"
                                 y3="-4.989506"
                                 z3="-1.158314"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.666915"
                                 y3="-0.049737"
                                 z3="0.662507"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.574097"
                                 y3="-0.351934"
                                 z3="0.727125"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.501214"
                                 y3="-1.560761"
                                 z3="1.96002"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.162189"
                                 y3="-1.456996"
                                 z3="-0.95231"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.235166"
                                 y3="-6.04704"
                                 z3="1.578088"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.028942"
                                 y3="-0.491901"
                                 z3="-1.41372"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.847549"
                                 y3="-2.595185"
                                 z3="-2.076725"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.413453"
                                 y3="-1.701945"
                                 z3="-0.212361"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.026522"
                                 y3="0.936489"
                                 z3="2.813498"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.125595"
                                 y3="-3.369467"
                                 z3="2.389879"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.259846"
                                 y3="-3.426634"
                                 z3="0.566379"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.641191"
                                 y3="-3.448258"
                                 z3="-0.17838"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.330635"
                                 y3="-0.822952"
                                 z3="3.594175"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.184156"
                                 y3="1.286634"
                                 z3="0.113468"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.158475"
                                 y3="-3.980579"
                                 z3="-1.968925"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.712911"
                                 y3="-0.974317"
                                 z3="-0.367645"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.140421"
                                 y3="-5.038726"
                                 z3="0.162202"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.570429"
                                 y3="-4.871008"
                                 z3="0.699397"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.631684"
                                 y3="-4.534778"
                                 z3="0.793798"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.670035"
                                 y3="-2.529516"
                                 z3="-0.252294"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.031905"
                                 y3="-1.628517"
                                 z3="-0.320358"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">45</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77904564</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00175060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054463</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00175060</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054463</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01491368</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 y3="-1.696681"
                                 z3="-2.9139"/>
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                                 y3="-4.295911"
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                                 z3="-2.422245"/>
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                                 x3="-2.873835"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
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                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
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                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
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                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
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                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">46</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77909233</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00245653</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00054517</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01018634</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                                 x3="-4.643682"
                                 y3="-3.446699"
                                 z3="-0.181717"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.325385"
                                 y3="-0.823419"
                                 z3="3.592207"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.179987"
                                 y3="1.284877"
                                 z3="0.103376"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.160566"
                                 y3="-3.981945"
                                 z3="-1.970943"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.715861"
                                 y3="-0.977588"
                                 z3="-0.361273"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.132146"
                                 y3="-5.061702"
                                 z3="0.167023"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.571352"
                                 y3="-4.872269"
                                 z3="0.694772"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.630475"
                                 y3="-4.536851"
                                 z3="0.792494"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.670243"
                                 y3="-2.53042"
                                 z3="-0.253235"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.034313"
                                 y3="-1.63159"
                                 z3="-0.316614"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3277,-1.696,-2.9146;-1.0622,-4.2952,-1.0086;-7.9355,-.1267,-1.147;-7.1235,-3.5248,-2.4228;-4.5849,-2.3053,1.5378;-2.8728,-4.2203,-.1504;-8.3005,-.9533,1.4433;-5.4644,1.0067,-2.236;-.5434,-2.5507,-1.3869;-3.3495,.0265,2.7068;-1.106,-5.2894,-2.5557;-7.3557,-4.2883,-4.0465;-1.7915,-1.2138,.5841;-7.6587,-4.9881,-1.16;-5.6657,-.0485,.6617;-3.5712,-.3518,.7202;-6.4975,-1.5624,1.9592;-4.1675,-1.4571,-.957;-8.234,-6.0494,1.5765;-6.0349,-.4901,-1.4132;-8.8491,-2.5939,-2.0752;-1.3974,-1.7046,-.207;-3.0279,.9432,2.8078;-7.1259,-3.3707,2.3885;-9.2604,-3.4293,.5672;-4.6437,-3.4467,-.1817;-6.3254,-.8234,3.5922;-3.18,1.2849,.1034;-5.1606,-3.9819,-1.9709;-10.7159,-.9776,-.3613;.1321,-5.0617,.167;-5.5714,-4.8723,.6948;-7.6305,-4.5369,.7925;-6.6702,-2.5304,-.2532;-9.0343,-1.6316,-.3166;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">47</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77912136</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00252357</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049738</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00629852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00171412</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.328192"
                                 y3="-1.695415"
                                 z3="-2.914748"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.06249"
                                 y3="-4.294945"
                                 z3="-1.005791"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.936295"
                                 y3="-0.126957"
                                 z3="-1.146171"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.123723"
                                 y3="-3.524156"
                                 z3="-2.423303"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.583559"
                                 y3="-2.306663"
                                 z3="1.537814"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.873389"
                                 y3="-4.218845"
                                 z3="-0.150438"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.298946"
                                 y3="-0.954154"
                                 z3="1.443418"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.466867"
                                 y3="1.007889"
                                 z3="-2.235466"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.538409"
                                 y3="-2.550529"
                                 z3="-1.381132"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.349716"
                                 y3="0.028394"
                                 z3="2.704194"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.106406"
                                 y3="-5.2856"
                                 z3="-2.555004"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.35761"
                                 y3="-4.286701"
                                 z3="-4.047151"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.78938"
                                 y3="-1.21243"
                                 z3="0.583322"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.660188"
                                 y3="-4.987751"
                                 z3="-1.160728"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.664971"
                                 y3="-0.048721"
                                 z3="0.662009"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.56972"
                                 y3="-0.351684"
                                 z3="0.717864"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.495492"
                                 y3="-1.563947"
                                 z3="1.959036"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.16854"
                                 y3="-1.457634"
                                 z3="-0.957799"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.234951"
                                 y3="-6.05046"
                                 z3="1.575929"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.035971"
                                 y3="-0.48935"
                                 z3="-1.412714"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.848961"
                                 y3="-2.593066"
                                 z3="-2.074202"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.391126"
                                 y3="-1.704228"
                                 z3="-0.205825"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.030974"
                                 y3="0.946258"
                                 z3="2.804417"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.126223"
                                 y3="-3.371533"
                                 z3="2.387655"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.260988"
                                 y3="-3.430107"
                                 z3="0.567601"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.64503"
                                 y3="-3.446742"
                                 z3="-0.182649"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.323992"
                                 y3="-0.825143"
                                 z3="3.592392"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.179265"
                                 y3="1.284469"
                                 z3="0.099902"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.161172"
                                 y3="-3.982793"
                                 z3="-1.972166"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.716229"
                                 y3="-0.977829"
                                 z3="-0.358774"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.12858"
                                 y3="-5.066199"
                                 z3="0.170095"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.572465"
                                 y3="-4.873139"
                                 z3="0.693464"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.630907"
                                 y3="-4.538301"
                                 z3="0.791757"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.669367"
                                 y3="-2.53088"
                                 z3="-0.253496"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.034789"
                                 y3="-1.632218"
                                 z3="-0.314897"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3282,-1.6954,-2.9147;-1.0625,-4.2949,-1.0058;-7.9363,-.127,-1.1462;-7.1237,-3.5242,-2.4233;-4.5836,-2.3067,1.5378;-2.8734,-4.2188,-.1504;-8.2989,-.9542,1.4434;-5.4669,1.0079,-2.2355;-.5384,-2.5505,-1.3811;-3.3497,.0284,2.7042;-1.1064,-5.2856,-2.555;-7.3576,-4.2867,-4.0472;-1.7894,-1.2124,.5833;-7.6602,-4.9878,-1.1607;-5.665,-.0487,.662;-3.5697,-.3517,.7179;-6.4955,-1.5639,1.959;-4.1685,-1.4576,-.9578;-8.235,-6.0505,1.5759;-6.036,-.4894,-1.4127;-8.849,-2.5931,-2.0742;-1.3911,-1.7042,-.2058;-3.031,.9463,2.8044;-7.1262,-3.3715,2.3877;-9.261,-3.4301,.5676;-4.645,-3.4467,-.1826;-6.324,-.8251,3.5924;-3.1793,1.2845,.0999;-5.1612,-3.9828,-1.9722;-10.7162,-.9778,-.3588;.1286,-5.0662,.1701;-5.5725,-4.8731,.6935;-7.6309,-4.5383,.7918;-6.6694,-2.5309,-.2535;-9.0348,-1.6322,-.3149;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">48</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77913063</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041869</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00172906</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00041869</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00613151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00192171</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
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                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">50</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77917162</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00146016</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00030850</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01477711</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-1.690054"
                                 z3="-2.914936"/>
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                           <bond atomRefs2="a2 a6" order="S"/>
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                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
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                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
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                           <bond atomRefs2="a25 a33" order="S"/>
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                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">51</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 id="a27"
                                 x3="-6.315901"
                                 y3="-0.839717"
                                 z3="3.594763"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.181024"
                                 y3="1.280465"
                                 z3="0.079961"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.170794"
                                 y3="-3.979061"
                                 z3="-1.989269"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.718524"
                                 y3="-0.974269"
                                 z3="-0.336046"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.118431"
                                 y3="-5.081606"
                                 z3="0.211279"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.571142"
                                 y3="-4.87408"
                                 z3="0.679294"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.630347"
                                 y3="-4.541855"
                                 z3="0.78647"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.672066"
                                 y3="-2.530504"
                                 z3="-0.256788"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.037675"
                                 y3="-1.630819"
                                 z3="-0.30373"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3461,-1.6865,-2.915;-1.0447,-4.3018,-.9868;-7.9421,-.1243,-1.137;-7.1369,-3.5175,-2.4267;-4.5785,-2.3096,1.5243;-2.8741,-4.2134,-.1686;-8.2948,-.9556,1.4522;-5.4816,1.0161,-2.2352;-.4998,-2.5619,-1.3497;-3.3564,.0397,2.6915;-1.0653,-5.2873,-2.5396;-7.3807,-4.2758,-4.0511;-1.7871,-1.2102,.5779;-7.6685,-4.9857,-1.1661;-5.6646,-.0518,.6616;-3.5663,-.3528,.7086;-6.4896,-1.5697,1.9574;-4.1723,-1.458,-.9685;-8.231,-6.0549,1.5716;-6.0429,-.4839,-1.4121;-8.8606,-2.5882,-2.0664;-1.3728,-1.7109,-.1969;-3.045,.9603,2.7893;-7.1189,-3.3782,2.3834;-9.2607,-3.431,.5751;-4.6472,-3.4466,-.2006;-6.3159,-.8397,3.5948;-3.181,1.2805,.08;-5.1708,-3.9791,-1.9893;-10.7185,-.9743,-.336;.1184,-5.0816,.2113;-5.5711,-4.8741,.6793;-7.6303,-4.5419,.7865;-6.6721,-2.5305,-.2568;-9.0377,-1.6308,-.3037;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">52</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77921454</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00246508</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045221</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00246508</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045221</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01163142</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00270763</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.349895"
                                 y3="-1.684712"
                                 z3="-2.915114"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-1.040244"
                                 y3="-4.303102"
                                 z3="-0.983087"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.944261"
                                 y3="-0.123646"
                                 z3="-1.134916"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.140328"
                                 y3="-3.515909"
                                 z3="-2.427397"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.577979"
                                 y3="-2.309943"
                                 z3="1.521651"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.873847"
                                 y3="-4.212241"
                                 z3="-0.174588"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.294317"
                                 y3="-0.956416"
                                 z3="1.454042"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.484991"
                                 y3="1.017741"
                                 z3="-2.234996"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.492066"
                                 y3="-2.563822"
                                 z3="-1.344183"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.356377"
                                 y3="0.040706"
                                 z3="2.689247"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-1.054147"
                                 y3="-5.290496"
                                 z3="-2.534769"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.385696"
                                 y3="-4.273121"
                                 z3="-4.051985"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.786955"
                                 y3="-1.210065"
                                 z3="0.576305"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.670003"
                                 y3="-4.985015"
                                 z3="-1.167148"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.664829"
                                 y3="-0.051748"
                                 z3="0.661009"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.566147"
                                 y3="-0.35289"
                                 z3="0.706328"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.488544"
                                 y3="-1.570565"
                                 z3="1.957161"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.173527"
                                 y3="-1.456906"
                                 z3="-0.971282"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.229484"
                                 y3="-6.056006"
                                 z3="1.570214"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.045198"
                                 y3="-0.482614"
                                 z3="-1.411893"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.863797"
                                 y3="-2.587115"
                                 z3="-2.064834"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.369622"
                                 y3="-1.71275"
                                 z3="-0.195567"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.045443"
                                 y3="0.96143"
                                 z3="2.787286"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.116865"
                                 y3="-3.379574"
                                 z3="2.382587"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.260446"
                                 y3="-3.43144"
                                 z3="0.576519"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.647769"
                                 y3="-3.446104"
                                 z3="-0.20446"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.312956"
                                 y3="-0.841811"
                                 z3="3.594861"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.180992"
                                 y3="1.279881"
                                 z3="0.076436"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.173433"
                                 y3="-3.977665"
                                 z3="-1.992464"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.719885"
                                 y3="-0.974443"
                                 z3="-0.331784"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.114409"
                                 y3="-5.083148"
                                 z3="0.222911"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.570553"
                                 y3="-4.874265"
                                 z3="0.67575"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.629757"
                                 y3="-4.542294"
                                 z3="0.785538"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.672915"
                                 y3="-2.530315"
                                 z3="-0.257494"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.038865"
                                 y3="-1.630724"
                                 z3="-0.301468"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.3499,-1.6847,-2.9151;-1.0402,-4.3031,-.9831;-7.9443,-.1236,-1.1349;-7.1403,-3.5159,-2.4274;-4.578,-2.3099,1.5217;-2.8738,-4.2122,-.1746;-8.2943,-.9564,1.454;-5.485,1.0177,-2.235;-.4921,-2.5638,-1.3442;-3.3564,.0407,2.6892;-1.0541,-5.2905,-2.5348;-7.3857,-4.2731,-4.052;-1.787,-1.2101,.5763;-7.67,-4.985,-1.1671;-5.6648,-.0517,.661;-3.5661,-.3529,.7063;-6.4885,-1.5706,1.9572;-4.1735,-1.4569,-.9713;-8.2295,-6.056,1.5702;-6.0452,-.4826,-1.4119;-8.8638,-2.5871,-2.0648;-1.3696,-1.7127,-.1956;-3.0454,.9614,2.7873;-7.1169,-3.3796,2.3826;-9.2604,-3.4314,.5765;-4.6478,-3.4461,-.2045;-6.313,-.8418,3.5949;-3.181,1.2799,.0764;-5.1734,-3.9777,-1.9925;-10.7199,-.9744,-.3318;.1144,-5.0831,.2229;-5.5706,-4.8743,.6757;-7.6298,-4.5423,.7855;-6.6729,-2.5303,-.2575;-9.0389,-1.6307,-.3015;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">53</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77922948</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244300</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045475</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00244300</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00045475</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.16909163</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.03844364</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.401912"
                                 y3="-1.660145"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
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                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">54</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a7 a35" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
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                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
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                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">55</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77933115</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049572</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00049572</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.06418626</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">56</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 y3="-3.440493"
                                 z3="-0.270341"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.259098"
                                 y3="-0.884741"
                                 z3="3.59708"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.183326"
                                 y3="1.271257"
                                 z3="0.020364"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.220043"
                                 y3="-3.953492"
                                 z3="-2.050124"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.739936"
                                 y3="-0.974363"
                                 z3="-0.251857"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.047132"
                                 y3="-5.074897"
                                 z3="0.440351"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.563174"
                                 y3="-4.879845"
                                 z3="0.611637"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.62205"
                                 y3="-4.553019"
                                 z3="0.765058"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.683709"
                                 y3="-2.527229"
                                 z3="-0.270813"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.057167"
                                 y3="-1.627314"
                                 z3="-0.259685"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4143,-1.6497,-2.9177;-.969,-4.327,-.9009;-7.9791,-.1113,-1.0957;-7.1976,-3.4838,-2.4407;-4.5631,-2.3222,1.4743;-2.8743,-4.1905,-.2809;-8.2797,-.9746,1.4884;-5.5451,1.0498,-2.227;-.3779,-2.6014,-1.2675;-3.3513,.0507,2.646;-.8477,-5.3657,-2.4144;-7.4753,-4.2192,-4.07;-1.7836,-1.2098,.5371;-7.7,-4.9711,-1.1902;-5.6663,-.0536,.6564;-3.5627,-.3568,.6631;-6.4635,-1.5921,1.9535;-4.1971,-1.4381,-1.0181;-8.2087,-6.0758,1.5421;-6.0831,-.46,-1.4072;-8.9154,-2.5634,-2.0364;-1.3199,-1.7306,-.1959;-3.0542,.9758,2.7436;-7.0827,-3.4068,2.3659;-9.2564,-3.4399,.599;-4.6583,-3.4405,-.2703;-6.2591,-.8847,3.5971;-3.1833,1.2713,.0204;-5.22,-3.9535,-2.0501;-10.7399,-.9744,-.2519;.0471,-5.0749,.4404;-5.5632,-4.8798,.6116;-7.622,-4.553,.7651;-6.6837,-2.5272,-.2708;-9.0572,-1.6273,-.2597;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">57</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77930029</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081723</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00444064</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00081723</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.02719394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00668557</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.404839"
                                 y3="-1.654275"
                                 z3="-2.917978"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.979757"
                                 y3="-4.324215"
                                 z3="-0.912795"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.975382"
                                 y3="-0.112878"
                                 z3="-1.101222"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.188862"
                                 y3="-3.488041"
                                 z3="-2.438944"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.564575"
                                 y3="-2.319685"
                                 z3="1.481704"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.875574"
                                 y3="-4.19095"
                                 z3="-0.269371"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.282066"
                                 y3="-0.972838"
                                 z3="1.483659"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.537675"
                                 y3="1.04553"
                                 z3="-2.228183"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.393614"
                                 y3="-2.597784"
                                 z3="-1.283823"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.349854"
                                 y3="0.04707"
                                 z3="2.652611"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.873698"
                                 y3="-5.359577"
                                 z3="-2.429594"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.461104"
                                 y3="-4.226471"
                                 z3="-4.067894"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.785179"
                                 y3="-1.210984"
                                 z3="0.541582"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.695069"
                                 y3="-4.972701"
                                 z3="-1.187236"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.666926"
                                 y3="-0.0527"
                                 z3="0.657102"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.564892"
                                 y3="-0.355676"
                                 z3="0.669349"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.467103"
                                 y3="-1.588822"
                                 z3="1.954358"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.195777"
                                 y3="-1.439626"
                                 z3="-1.011017"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.210708"
                                 y3="-6.07287"
                                 z3="1.546093"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.078661"
                                 y3="-0.463272"
                                 z3="-1.408174"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.907775"
                                 y3="-2.566757"
                                 z3="-2.040752"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.325708"
                                 y3="-1.730029"
                                 z3="-0.195546"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.049919"
                                 y3="0.971389"
                                 z3="2.749566"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.087496"
                                 y3="-3.402622"
                                 z3="2.368717"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.257241"
                                 y3="-3.439373"
                                 z3="0.595615"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.656725"
                                 y3="-3.440189"
                                 z3="-0.259949"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.266591"
                                 y3="-0.87737"
                                 z3="3.596655"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.184832"
                                 y3="1.274254"
                                 z3="0.031057"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.212964"
                                 y3="-3.955531"
                                 z3="-2.041312"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.737921"
                                 y3="-0.975643"
                                 z3="-0.263501"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.055342"
                                 y3="-5.073791"
                                 z3="0.413158"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.564205"
                                 y3="-4.878231"
                                 z3="0.62101"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.62282"
                                 y3="-4.55111"
                                 z3="0.768111"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.682527"
                                 y3="-2.527151"
                                 z3="-0.26886"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.055026"
                                 y3="-1.628192"
                                 z3="-0.265782"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4048,-1.6543,-2.918;-.9798,-4.3242,-.9128;-7.9754,-.1129,-1.1012;-7.1889,-3.488,-2.4389;-4.5646,-2.3197,1.4817;-2.8756,-4.1909,-.2694;-8.2821,-.9728,1.4837;-5.5377,1.0455,-2.2282;-.3936,-2.5978,-1.2838;-3.3499,.0471,2.6526;-.8737,-5.3596,-2.4296;-7.4611,-4.2265,-4.0679;-1.7852,-1.211,.5416;-7.6951,-4.9727,-1.1872;-5.6669,-.0527,.6571;-3.5649,-.3557,.6693;-6.4671,-1.5888,1.9544;-4.1958,-1.4396,-1.011;-8.2107,-6.0729,1.5461;-6.0787,-.4633,-1.4082;-8.9078,-2.5668,-2.0408;-1.3257,-1.73,-.1955;-3.0499,.9714,2.7496;-7.0875,-3.4026,2.3687;-9.2572,-3.4394,.5956;-4.6567,-3.4402,-.2599;-6.2666,-.8774,3.5967;-3.1848,1.2743,.0311;-5.213,-3.9555,-2.0413;-10.7379,-.9756,-.2635;.0553,-5.0738,.4132;-5.5642,-4.8782,.621;-7.6228,-4.5511,.7681;-6.6825,-2.5272,-.2689;-9.055,-1.6282,-.2658;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">58</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77934077</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238008</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00238008</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00050235</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01172220</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00343151</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
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                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
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                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
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                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
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                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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               </module>
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">59</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                     <list cmlx:templateRef="cgradmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
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                           <bond atomRefs2="a8 a20" order="S"/>
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                           <bond atomRefs2="a10 a16" order="S"/>
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                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">60</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77938945</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00184003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                     <list cmlx:templateRef="cgradrms">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
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                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00032143</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
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                        </property>
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                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
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                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
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                  <module cmlx:templateRef="convergence">
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                        <scalar dataType="xsd:integer" dictRef="a:nstep">61</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
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                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
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                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
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                                 id="a27"
                                 x3="-6.26978"
                                 y3="-0.874489"
                                 z3="3.597027"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.196293"
                                 y3="1.286203"
                                 z3="0.051789"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.208583"
                                 y3="-3.95341"
                                 z3="-2.036938"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.736363"
                                 y3="-0.975302"
                                 z3="-0.265906"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.062281"
                                 y3="-5.068472"
                                 z3="0.411808"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.563299"
                                 y3="-4.876048"
                                 z3="0.626827"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.622397"
                                 y3="-4.548788"
                                 z3="0.768712"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.681289"
                                 y3="-2.525998"
                                 z3="-0.268925"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.053021"
                                 y3="-1.626468"
                                 z3="-0.269348"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4004,-1.6543,-2.9208;-.9838,-4.3293,-.9119;-7.9739,-.1129,-1.1034;-7.1842,-3.4886,-2.4386;-4.5604,-2.3174,1.4831;-2.8775,-4.1928,-.2704;-8.2805,-.9734,1.4823;-5.5362,1.0449,-2.2299;-.4029,-2.6049,-1.298;-3.3459,.0332,2.6579;-.8819,-5.3732,-2.4233;-7.453,-4.2284,-4.0676;-1.787,-1.2003,.527;-7.6908,-4.9729,-1.187;-5.6687,-.0532,.659;-3.5706,-.3531,.6718;-6.4662,-1.5881,1.9554;-4.1985,-1.4364,-1.0083;-8.2094,-6.0704,1.5477;-6.0756,-.4649,-1.4107;-8.9037,-2.5674,-2.0431;-1.3385,-1.7246,-.2124;-3.0505,.959,2.7546;-7.0876,-3.4007,2.3697;-9.2563,-3.4388,.5935;-4.6551,-3.4396,-.253;-6.2698,-.8745,3.597;-3.1963,1.2862,.0518;-5.2086,-3.9534,-2.0369;-10.7364,-.9753,-.2659;.0623,-5.0685,.4118;-5.5633,-4.876,.6268;-7.6224,-4.5488,.7687;-6.6813,-2.526,-.2689;-9.053,-1.6265,-.2693;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">62</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77939194</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024003</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00076112</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00024003</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.01554209</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">F</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00363056</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="coordinates">
                     <scalar dataType="xsd:string" dictRef="cc:label">Cartesian</scalar>
                     <molecule id="geometry.cycle">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.405447"
                                 y3="-1.651538"
                                 z3="-2.92101"/>
                           <atom elementType="Nb"
                                 id="a2"
                                 x3="-0.97987"
                                 y3="-4.32944"
                                 z3="-0.904604"/>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.976097"
                                 y3="-0.111888"
                                 z3="-1.100424"/>
                           <atom elementType="Nb"
                                 id="a4"
                                 x3="-7.188632"
                                 y3="-3.486222"
                                 z3="-2.439811"/>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.559496"
                                 y3="-2.319432"
                                 z3="1.4794"/>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.878687"
                                 y3="-4.193714"
                                 z3="-0.27706"/>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-8.27861"
                                 y3="-0.974685"
                                 z3="1.484332"/>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.540071"
                                 y3="1.047146"
                                 z3="-2.228485"/>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.397782"
                                 y3="-2.604977"
                                 z3="-1.289259"/>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.347566"
                                 y3="0.034754"
                                 z3="2.653676"/>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.866365"
                                 y3="-5.374743"
                                 z3="-2.414202"/>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.460417"
                                 y3="-4.224443"
                                 z3="-4.069023"/>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.786306"
                                 y3="-1.20152"
                                 z3="0.525595"/>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-7.693399"
                                 y3="-4.971716"
                                 z3="-1.188942"/>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-5.667855"
                                 y3="-0.054255"
                                 z3="0.658505"/>
                           <atom elementType="Nb"
                                 id="a16"
                                 x3="-3.569034"
                                 y3="-0.354036"
                                 z3="0.667525"/>
                           <atom elementType="Nb"
                                 id="a17"
                                 x3="-6.463638"
                                 y3="-1.589684"
                                 z3="1.954899"/>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.19961"
                                 y3="-1.436107"
                                 z3="-1.012253"/>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-8.208106"
                                 y3="-6.071701"
                                 z3="1.545297"/>
                           <atom elementType="Nb"
                                 id="a20"
                                 x3="-6.078407"
                                 y3="-0.463567"
                                 z3="-1.410161"/>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-8.907476"
                                 y3="-2.565223"
                                 z3="-2.040961"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.333899"
                                 y3="-1.725627"
                                 z3="-0.212066"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.050531"
                                 y3="0.9602"
                                 z3="2.749633"/>
                           <atom elementType="O"
                                 id="a24"
                                 x3="-7.085303"
                                 y3="-3.402813"
                                 z3="2.368133"/>
                           <atom elementType="O"
                                 id="a25"
                                 x3="-9.255881"
                                 y3="-3.438946"
                                 z3="0.594871"/>
                           <atom elementType="Nb"
                                 id="a26"
                                 x3="-4.656246"
                                 y3="-3.440074"
                                 z3="-0.257432"/>
                           <atom elementType="O"
                                 id="a27"
                                 x3="-6.266332"
                                 y3="-0.877813"
                                 z3="3.597189"/>
                           <atom elementType="O"
                                 id="a28"
                                 x3="-3.193946"
                                 y3="1.284104"
                                 z3="0.045359"/>
                           <atom elementType="O"
                                 id="a29"
                                 x3="-5.212293"
                                 y3="-3.95239"
                                 z3="-2.041134"/>
                           <atom elementType="O"
                                 id="a30"
                                 x3="-10.737849"
                                 y3="-0.974564"
                                 z3="-0.258504"/>
                           <atom elementType="O"
                                 id="a31"
                                 x3="0.058328"
                                 y3="-5.066799"
                                 z3="0.426182"/>
                           <atom elementType="O"
                                 id="a32"
                                 x3="-5.562817"
                                 y3="-4.877546"
                                 z3="0.622576"/>
                           <atom elementType="Nb"
                                 id="a33"
                                 x3="-7.621753"
                                 y3="-4.549454"
                                 z3="0.766956"/>
                           <atom elementType="O"
                                 id="a34"
                                 x3="-6.68169"
                                 y3="-2.526351"
                                 z3="-0.270178"/>
                           <atom elementType="Nb"
                                 id="a35"
                                 x3="-9.054637"
                                 y3="-1.626049"
                                 z3="-0.266205"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a24 a33" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                        </bondArray>
                        <formula concise="H2Nb8O25"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">1143.23604</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4054,-1.6515,-2.921;-.9799,-4.3294,-.9046;-7.9761,-.1119,-1.1004;-7.1886,-3.4862,-2.4398;-4.5595,-2.3194,1.4794;-2.8787,-4.1937,-.2771;-8.2786,-.9747,1.4843;-5.5401,1.0471,-2.2285;-.3978,-2.605,-1.2893;-3.3476,.0348,2.6537;-.8664,-5.3747,-2.4142;-7.4604,-4.2244,-4.069;-1.7863,-1.2015,.5256;-7.6934,-4.9717,-1.1889;-5.6679,-.0543,.6585;-3.569,-.354,.6675;-6.4636,-1.5897,1.9549;-4.1996,-1.4361,-1.0123;-8.2081,-6.0717,1.5453;-6.0784,-.4636,-1.4102;-8.9075,-2.5652,-2.041;-1.3339,-1.7256,-.2121;-3.0505,.9602,2.7496;-7.0853,-3.4028,2.3681;-9.2559,-3.4389,.5949;-4.6562,-3.4401,-.2574;-6.2663,-.8778,3.5972;-3.1939,1.2841,.0454;-5.2123,-3.9524,-2.0411;-10.7378,-.9746,-.2585;.0583,-5.0668,.4262;-5.5628,-4.8775,.6226;-7.6218,-4.5495,.767;-6.6817,-2.5264,-.2702;-9.0546,-1.626,-.2662;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
                        </formula>
                     </molecule>
                  </module>
               </module>
               <module cmlx:templateRef="geometry.cycle">
                  <scalar dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
                  <module cmlx:templateRef="convergence">
                     <list cmlx:templateRef="step">
                        <scalar dataType="xsd:integer" dictRef="a:nstep">63</scalar>
                        <scalar dataType="xsd:string" dictRef="x:converged">CONVERGED</scalar>
                     </list>
                     <list cmlx:templateRef="energy">
                        <scalar dataType="xsd:double" dictRef="cc:energy">-11.77938308</scalar>
                     </list>
                     <list cmlx:templateRef="cgradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058476</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00100000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="cgradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020625</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00066667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="gradmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00058476</scalar>
                     </list>
                     <list cmlx:templateRef="gradrms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00020625</scalar>
                     </list>
                     <list cmlx:templateRef="cstepmax">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00318864</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.01000000</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                     <list cmlx:templateRef="csteprms">
                        <scalar dataType="xsd:double" dictRef="cc:current">0.00083211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:threshold">0.00666667</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:valid">T</scalar>
                     </list>
                  </module>
               </module>
               <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">-8</scalar>
                     </module>
                  </module>
                  <module cmlx:templateRef="adf.frequencyanalysis">
                     <module cmlx:templateRef="masses">
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O O O O O Nb O Nb</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="35">15.99491400 92.90637600 15.99491400 92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 92.90637600 92.90637600 15.99491400 15.99491400 92.90637600 15.99491400 1.00782500 1.00782500 15.99491400 15.99491400 92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 92.90637600 15.99491400 92.90637600</array>
                     </module>
                     <module cmlx:templateRef="thermochemistry">
                        <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150000</scalar>
                        <array dataType="xsd:double" dictRef="cc:moi" size="3">21502.5238 35412.8762 40066.1516</array>
                        <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:pointgroup">NOSYM</scalar>
                        <module cmlx:templateRef="energies">
                           <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                           <list cmlx:templateRef="entropy">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">46.986</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">38.653</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">152.259</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">237.898</scalar>
                           </list>
                           <list cmlx:templateRef="internalEnergy">
                              <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi2:kcal.mol-1">0.889</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi2:kcal.mol-1">84.749</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi2:kcal.mol-1">86.527</scalar>
                           </list>
                           <list cmlx:templateRef="heat">
                              <scalar dataType="xsd:double"
                                      dictRef="cc:transl"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:rotat"
                                      units="nonsi2:cal.mol-1.K-1">2.981</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:vibrat"
                                      units="nonsi2:cal.mol-1.K-1">143.002</scalar>
                              <scalar dataType="xsd:double"
                                      dictRef="cc:total"
                                      units="nonsi2:cal.mol-1.K-1">148.964</scalar>
                           </list>
                        </module>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:cputime">
                  <scalar dataType="xsd:double">8339.08</scalar>
               </property>
               <property dictRef="cc:systemtime">
                  <scalar dataType="xsd:double">634.14</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double">9236.26</scalar>
               </property>
               <property dictRef="cc:zeropoint">
                  <scalar dataType="xsd:double"
                          dictRef="cc:zeropoint"
                          units="nonsi:electronvolt">2.621833</scalar>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="99">-10.548 23.582 28.438 53.946 67.013 80.593 88.936 102.279 118.840 120.268 124.101 128.807 134.644 135.910 139.203 146.420 149.846 156.519 162.418 170.719 174.583 177.535 179.280 181.745 185.399 185.665 187.263 188.923 190.757 193.972 195.337 199.561 202.254 204.161 207.755 212.639 216.325 226.616 231.221 245.347 247.710 253.669 258.025 261.130 271.181 275.778 305.544 307.943 318.428 329.260 344.966 352.729 357.960 367.145 373.306 379.701 383.210 392.592 402.302 426.999 430.010 436.192 439.920 448.960 452.827 457.119 469.295 472.656 479.401 494.636 502.981 504.313 508.436 510.769 517.263 527.210 536.958 550.804 601.735 612.713 634.242 673.626 679.923 700.490 702.074 707.296 736.540 748.202 801.338 803.119 805.825 809.664 811.890 825.863 848.368 850.015 875.534 2921.040 3675.373</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O O O O O Nb O Nb</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.023 -0.012 -0.004 -0.028 -0.024 -0.040 0.014 -0.005 -0.019 0.028 -0.017 0.004 0.000 0.025 0.014 0.012 0.025 0.072 -0.020 0.005 -0.018 0.049 -0.019 -0.011 -0.101 -0.059 -0.283 0.177 -0.332 0.099 -0.103 -0.201 0.075 0.044 -0.028 0.007 0.045 0.208 -0.332 0.024 -0.008 0.009 -0.015 -0.004 0.011 -0.023 0.007 0.057 -0.026 0.023 0.001 -0.004 0.015 0.019 0.003 0.013 0.014 0.020 -0.010 -0.010 0.022 -0.017 -0.020 -0.076 0.079 -0.306 0.163 -0.338 0.211 -0.006 0.019 0.009 0.005 0.002 -0.015 0.006 0.013 0.023 -0.046 0.069 -0.016 -0.187 0.158 0.345 0.029 -0.000 0.019 0.005 -0.008 -0.052 0.076 0.160 -0.017 0.007 0.015 0.025 0.005 0.010 0.009 0.003 -0.000 0.003 0.007 -0.002 -0.031 0.123 -0.089 0.015 -0.085 0.128 -0.181 0.078 -0.020 -0.083 0.069 -0.062 0.029 -0.053 -0.010 0.098 -0.002 -0.041 0.115 -0.026 0.054 -0.069 0.133 -0.082 -0.024 -0.180 0.177 -0.112 -0.076 0.071 0.069 -0.243 0.262 -0.284 0.112 -0.099 0.039 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                        y3="-0.877813"
                        z3="3.597189"/>
                  <atom elementType="O"
                        id="a28"
                        x3="-3.193946"
                        y3="1.284104"
                        z3="0.045359"/>
                  <atom elementType="O"
                        id="a29"
                        x3="-5.212293"
                        y3="-3.95239"
                        z3="-2.041134"/>
                  <atom elementType="O"
                        id="a30"
                        x3="-10.737849"
                        y3="-0.974564"
                        z3="-0.258504"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.058328"
                        y3="-5.066799"
                        z3="0.426182"/>
                  <atom elementType="O"
                        id="a32"
                        x3="-5.562817"
                        y3="-4.877546"
                        z3="0.622576"/>
                  <atom elementType="Nb"
                        id="a33"
                        x3="-7.621753"
                        y3="-4.549454"
                        z3="0.766956"/>
                  <atom elementType="O"
                        id="a34"
                        x3="-6.68169"
                        y3="-2.526351"
                        z3="-0.270178"/>
                  <atom elementType="Nb"
                        id="a35"
                        x3="-9.054637"
                        y3="-1.626049"
                        z3="-0.266205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
               </bondArray>
               <formula concise="H2Nb8O25"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.23604</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/8Nb.2H2O.23O/h;;;;;;;;2*1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;/p-2/rH2Nb8O25/c9-1(10,11)21-8(20)29-3(13)22-2(12)23-4(14,24-3,30-8)28-6(16,26-2)31-5(15,25-2,27-3)32(8)7(31,17,18,19)33(6)8/h17-18H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:2;4;17;20;26;33;35;16;10;13;1;3;5;6;7;8;9;11;12;14;15;18;19;21;24;25;27;28;29;30;31;32;34/rA:35nONbONbO3OOO1O1OO1O1OOO3NbNbO3O1NbOHHOONbO1O1OO1O1ONbO1Nb/rB:;;s1;;s2;;;s2;;s2;s4;;s4;;s5s10s13s15;s5s7s15;s16;;s1s3s8s15s18;s4;s13;s10;s17;;s5s6s18;s17;s16;s4s26;;s2;s26;s14s19s24s25s32;s26;s3s7s21s25s30;/rC:-6.4054,-1.6515,-2.921;-.9799,-4.3294,-.9046;-7.9761,-.1119,-1.1004;-7.1886,-3.4862,-2.4398;-4.5595,-2.3194,1.4794;-2.8787,-4.1937,-.2771;-8.2786,-.9747,1.4843;-5.5401,1.0471,-2.2285;-.3978,-2.605,-1.2893;-3.3476,.0348,2.6537;-.8664,-5.3747,-2.4142;-7.4604,-4.2244,-4.069;-1.7863,-1.2015,.5256;-7.6934,-4.9717,-1.1889;-5.6679,-.0543,.6585;-3.569,-.354,.6675;-6.4636,-1.5897,1.9549;-4.1996,-1.4361,-1.0123;-8.2081,-6.0717,1.5453;-6.0784,-.4636,-1.4102;-8.9075,-2.5652,-2.041;-1.3339,-1.7256,-.2121;-3.0505,.9602,2.7496;-7.0853,-3.4028,2.3681;-9.2559,-3.4389,.5949;-4.6562,-3.4401,-.2574;-6.2663,-.8778,3.5972;-3.1939,1.2841,.0454;-5.2123,-3.9524,-2.0411;-10.7378,-.9746,-.2585;.0583,-5.0668,.4262;-5.5628,-4.8775,.6226;-7.6218,-4.5495,.767;-6.6817,-2.5264,-.2702;-9.0546,-1.626,-.2662;/R:/0/N:2,35,4,33,20,17,16,26,9,11,31,30,12,19,8,27,10,13,28,34,6,21,25,14,3,7,1,24,29,32,15,18,5/E:(3,4)(5,6)(9,10,11)(13,14)(15,16)(17,18)(22,23)(25,26)(27,28)(29,30)(32,33)/CRV:1.4,7.6,8.6,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,19.1,20.1,31.3,32.3,33.3</scalar>
               </formula>
            </molecule>
            <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">123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</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">-5.224 -5.086 -5.052 -5.017 -4.982 -4.956 -4.943 -4.871 -4.760 -4.724 -1.299 -1.082 -1.059 -1.043 -0.948 -0.918 -0.590 -0.485 -0.312 -0.289</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="fit.test" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:sumfragments">0.00000000044805</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:ortho">0.00025359841215</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:fitscf">0.00010452960804</scalar>
               </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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O O O O O Nb O Nb</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-1.0141 1.8245 -1.0156 2.0319 -1.0875 -1.0625 -1.0167 -0.9149 -1.0409 -0.8344 -1.0240 -0.9384 -0.8425 -1.0141 -1.1001 2.1274 2.0768 -1.0994 -0.9365 2.0553 -1.0125 0.2696 0.2494 -1.0150 -1.0107 2.2537 -0.9192 -0.8887 -1.0029 -0.9349 -1.0263 -0.9958 2.0260 -1.1939 2.0271</array>
                        <array dataType="xsd:double" dictRef="a:orbitalS" size="35">1.9378 1.9877 1.9372 1.9032 1.9351 1.9343 1.9364 1.9484 1.9438 1.8812 1.9441 1.9455 1.8590 1.9367 1.9329 1.9652 1.9185 1.9366 1.9462 1.9287 1.9365 0.5608 0.6326 1.9375 1.9365 1.9195 1.9473 1.9520 1.9402 1.9470 1.9430 1.9420 1.8982 1.9228 1.9096</array>
                        <array dataType="xsd:double" dictRef="a:orbitalP" size="35">5.0533 6.2370 5.0553 6.1495 5.1298 5.1090 5.0577 4.9427 5.0740 4.9246 5.0594 4.9704 4.9619 5.0553 5.1436 6.1170 6.1151 5.1385 4.9675 6.1219 5.0537 0.1696 0.1181 5.0545 5.0517 6.1056 4.9482 4.9115 5.0392 4.9647 5.0630 5.0292 6.1552 5.2479 6.1533</array>
                        <array dataType="xsd:double" dictRef="a:orbitalD" size="35">0.0231 2.9508 0.0232 2.9154 0.0226 0.0192 0.0227 0.0237 0.0232 0.0287 0.0204 0.0226 0.0216 0.0221 0.0236 2.7905 2.8896 0.0243 0.0228 2.8941 0.0223 0.0000 0.0000 0.0229 0.0225 2.7212 0.0236 0.0252 0.0235 0.0232 0.0203 0.0246 2.9206 0.0232 2.9101</array>
                        <array dataType="xsd:double" dictRef="a:orbitalF" size="35">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="35">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="35">O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O O O O O Nb O Nb</array>
                     <array dataType="xsd:double" dictRef="a:mdcm" size="35">-1.322078 2.852512 -1.323415 2.980860 -1.366476 -1.351911 -1.325178 -1.228435 -1.200959 -0.779842 -1.337163 -1.252504 -0.885680 -1.326745 -1.382442 2.996572 2.964292 -1.369205 -1.249226 2.952884 -1.325721 0.004556 0.040859 -1.323872 -1.324171 3.010739 -1.227746 -1.187065 -1.304281 -1.247238 -1.339594 -1.295815 2.976264 -1.480531 2.977757</array>
                     <array dataType="xsd:double" dictRef="a:mdcd" size="35">-1.113568 2.177601 -1.111587 2.272139 -1.033179 -1.028989 -1.113230 -1.050535 -1.107913 -0.955860 -1.164636 -1.066013 -1.008095 -1.107787 -1.031033 2.220091 2.237371 -0.983835 -1.059747 2.219571 -1.108244 0.303367 0.341946 -1.112082 -1.105691 2.148408 -1.045843 -0.990445 -1.065491 -1.057900 -1.164568 -1.064583 2.274372 -0.818725 2.274712</array>
                     <array dataType="xsd:double" dictRef="a:mdcq" size="35">-1.157401 2.270926 -1.150387 2.343271 -1.127979 -1.048851 -1.165531 -0.997231 -1.132293 -0.974543 -1.196116 -1.002483 -1.008755 -1.184393 -1.198438 2.413800 2.299106 -1.158475 -1.000469 2.296808 -1.175542 0.316463 0.341664 -1.162796 -1.172309 2.250867 -0.985540 -0.988308 -1.092677 -0.991119 -1.174423 -1.091534 2.338896 -0.884830 2.350623</array>
                  </list>
               </module>
               <module cmlx:templateRef="dipole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3">204.23668261 100.98731926 13.33818665</array>
                  <scalar dataType="xsd:double" dictRef="x:dipole">228.23007776</scalar>
               </module>
               <module cmlx:templateRef="quadrupole.moment" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-881.01901137 -546.54644679 -58.30442528 274.46342315 -57.86732286 606.55558822</array>
               </module>
               <module cmlx:templateRef="bonding.energy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="summary">
                     <scalar dataType="xsd:double" dictRef="cc:eener" units="nonsi:electronvolt">-186.5508</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:kinener"
                             units="nonsi:electronvolt">289.7162</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:coulombener"
                             units="nonsi:electronvolt">-76.7657</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:xcener"
                             units="nonsi:electronvolt">-263.1823</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:solvener"
                             units="nonsi:electronvolt">-83.7507</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:total" units="nonsi:electronvolt">-320.5333</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="logfile" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:17  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:18  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Niobium (TZP, 3d frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:19  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:19  Nodes: 1  Procs: 1</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">Oxygen (TZP, 1s frozen)</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:runDate">Feb19-2021 19:32:21  Nodes: 2  Procs: 56</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:title">*** (NO TITLE) ***</scalar>
                  <scalar dataType="xsd:integer" dictRef="a:charge">-8</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.74689890</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.75740979</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76431765</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76656763</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76754429</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76871343</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76957999</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.76997956</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77067066</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77142650</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77210447</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77174237</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77259346</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77350521</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77371158</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77397377</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77426480</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77450178</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77468394</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77493221</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77504888</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77534053</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77597020</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77586109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77597308</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77641698</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77687322</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77740103</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77784584</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77821364</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77843124</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77860128</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77870127</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77871578</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77878368</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77883487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77892110</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77895626</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77897389</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77901464</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77907809</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77908582</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77907417</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77906384</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77904564</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77909233</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77912136</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77913063</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11.77913994</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
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                  <scalar dataType="xsd:string" dictRef="a:converged">GEOMETRY CONVERGED</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
