<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="vasp.outcar">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.5</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        z3="7.93219415"
                        zFract="0.3869363"/>
                  <atom elementType="H"
                        id="a80"
                        x3="18.89446982"
                        xFract="0.96894717"
                        y3="15.1183026"
                        yFract="0.75591513"
                        z3="8.4392268"
                        zFract="0.4116696"/>
                  <atom elementType="H"
                        id="a81"
                        x3="18.02807038"
                        xFract="0.92451643"
                        y3="16.415361"
                        yFract="0.82076805"
                        z3="6.04149166"
                        zFract="0.29470691"/>
                  <atom elementType="H"
                        id="a82"
                        x3="10.57628968"
                        xFract="0.54237383"
                        y3="17.3252136"
                        yFract="0.86626068"
                        z3="10.76473184"
                        zFract="0.52510887"/>
                  <atom elementType="H"
                        id="a83"
                        x3="11.66243384"
                        xFract="0.59807353"
                        y3="16.297465"
                        yFract="0.81487325"
                        z3="10.49941243"
                        zFract="0.51216646"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a3 a38" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a13 a51" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a17 a73" order="S"/>
                  <bond atomRefs2="a27 a75" order="S"/>
                  <bond atomRefs2="a45 a74" order="S"/>
                  <bond atomRefs2="a46 a76" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a80" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a81" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
                  <bond atomRefs2="a60 a82" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a66 a79" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
               </bondArray>
               <formula concise="C6H17Mo12O47P">
                  <atomArray count="6 17 12 47 1" elementType="C H Mo O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2006.2897609999968</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11O6.12Mo.O4P.2H2O.3HO.32O/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3-6,8,10-12H,2H2;;;;;;;;;;;;;;2*1H2;3*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:64,66,63,65,62,61,54,59,57,58,56,55;1;2;3;5;6;7;8;9;10;11;12;4;50,51,52,53,13;60;17;27;45;46;14;15;16;18;19;20;21;22;23;24;25;26;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;47;48;49/E:;;;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.3,7.1,9-1;;;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;3*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:83MoMoMoMoMoMoMoMoMoMoMoMoP4O1O1O1OO1O1O1O1O1O1O1O1OO3OOOOOOOOOOOOOOOOOO3O3OOOO1O1O1O1O1OOOOOOCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s4;s1s5;s1s2;s1s3;s4s5;s5s11;s6s11;s6s7;s7s12;s4s12;s9s11;s2s11;s2s3;s3s12;s8s12;s8s9;s5s9;s4s8;s3s7;s2s6;s8s10;s9s10;s6s10;s7s10;s13;s13;s13;s13;;;;s4;;;;s55;s56s61;s57s62;s54s63;s58s61;s59s65;s61;s62;s63;s64;s55;s56;s17;s45;s27;s46;s65;s66;s66;s58;s59;s60;s60;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">496.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lvdw">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="5">2 -1 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="5">4.5 0.0 0.0 0.0 0.0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="5">1.0 0.0 0.0 0.0 0.0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Mo_sv 02Feb2006|PAW_PBE P 06Sep2000|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Mo P O C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">95.940 30.974 16.000 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">14.000 5.000 6.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">12 1 47 6 17</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">19.500000000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 20.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.500000000</array>
               </module>
               <module cmlx:templateRef="grimmes" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="cc:elementType" size="5">Mo P O C H</array>
                  <array dataType="xsd:double" dictRef="v:grimmeC6" size="5">24.670 7.840 0.700 1.750 0.140</array>
                  <array dataType="xsd:double" dictRef="v:grimmeR0" size="5">1.639 1.705 1.342 1.452 1.001</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="300">-69.0713 -68.4719 -68.4343 -68.4134 -68.3817 -68.3643 -68.3496 -68.3420 -68.3361 -68.3249 -68.2747 -68.1002 -43.1735 -43.1115 -43.0465 -42.8374 -42.7733 -42.7730 -42.7342 -42.7199 -42.7169 -42.6755 -42.6710 -42.6638 -42.6108 -42.5994 -42.5896 -42.5718 -42.5512 -42.5451 -42.5173 -42.5128 -42.5015 -42.4897 -42.4789 -42.4774 -42.4721 -42.4610 -42.4475 -42.4275 -42.4131 -42.4041 -42.3984 -42.3953 -42.3830 -42.3476 -42.2582 -42.2121 -27.5295 -27.0956 -26.1616 -25.7925 -25.6937 -25.3636 -25.1603 -25.1038 -25.0617 -25.0148 -24.8097 -24.7249 -24.6697 -24.5429 -24.1845 -23.8712 -23.7671 -23.6705 -23.6546 -23.5965 -23.5628 -23.4641 -23.4337 -23.3551 -23.3055 -23.2827 -23.1973 -23.1355 -23.0784 -22.9597 -22.9469 -22.9428 -22.8835 -22.8712 -22.8383 -22.8202 -22.8162 -22.8031 -22.7909 -22.7618 -22.7435 -22.7336 -22.7141 -22.6613 -22.6295 -22.5611 -22.5224 -19.5001 -18.5375 -17.1739 -15.9461 -14.7932 -14.6591 -14.4941 -13.7571 -13.2021 -13.0762 -13.0000 -12.9488 -12.9268 -12.7638 -12.6572 -12.4822 -12.4608 -12.4364 -12.3681 -12.2919 -12.2403 -12.2166 -12.1129 -12.0525 -11.9506 -11.8210 -11.7595 -11.6923 -11.6800 -11.6098 -11.5081 -11.4937 -11.4184 -11.3240 -11.2734 -11.2514 -11.1624 -11.0975 -11.0596 -10.9640 -10.9078 -10.7894 -10.7712 -10.7495 -10.6509 -10.6018 -10.5749 -10.5444 -10.4326 -10.3776 -10.3310 -10.2928 -10.2802 -10.2656 -10.2273 -10.1883 -10.0866 -10.0787 -10.0497 -9.9824 -9.9522 -9.9167 -9.8628 -9.7984 -9.7766 -9.7240 -9.7133 -9.6930 -9.6531 -9.6238 -9.5746 -9.5615 -9.5406 -9.4918 -9.4637 -9.4544 -9.4087 -9.3667 -9.3596 -9.3473 -9.3374 -9.2959 -9.2649 -9.2392 -9.1916 -9.1859 -9.1366 -9.1131 -9.0850 -9.0305 -8.9999 -8.9355 -8.9092 -8.8061 -8.7646 -8.7191 -8.6614 -8.6422 -8.6260 -8.6110 -8.5428 -8.5132 -8.4731 -8.3859 -8.3114 -8.2841 -8.2772 -8.2041 -8.1553 -8.1389 -8.0132 -7.9975 -7.9646 -7.9456 -7.8911 -7.8525 -7.7984 -7.7852 -7.7196 -7.6782 -7.6561 -7.6301 -7.5837 -7.5410 -7.5099 -7.4740 -7.4606 -7.4210 -7.4066 -7.4010 -7.3708 -7.3299 -7.3014 -7.2954 -7.2793 -7.2569 -7.2318 -7.2159 -7.1891 -7.1510 -7.1249 -7.0934 -7.0767 -7.0256 -6.9840 -6.9109 -6.8629 -6.7619 -6.7185 -6.3873 -6.2546 -6.1424 -6.1005 -4.4341 -4.1876 -4.1307 -3.9962 -3.9515 -3.7219 -3.4768 -3.3604 -3.3255 -3.2516 -3.1652 -3.1407 -3.0952 -3.0766 -3.0061 -2.9880 -2.9750 -2.8835 -2.8505 -2.8290 -2.7426 -2.7138 -2.6782 -2.5890 -2.5384 -2.4396 -2.3904 -2.3014 -2.2911 -2.1718 -2.1359 -2.0572 -1.9996 -1.9621 -1.8860 -1.8539 -1.7999 -1.6081 -1.4619 -1.1796 -1.0248 -0.9766 -0.7590 -0.6905 -0.5949 -0.4929 -0.3554 -0.3059 -0.2667 -0.2384 -0.1392 0.0264</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="300">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             units="nonsi:electronvolt">-560.73274307</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-560.73274307</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-560.73274307</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.3763834E-03</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-5.6080</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">19.5</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.5</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="8.95744"
                        xFract="0.4593559"
                        y3="13.37158"
                        yFract="0.668579"
                        z3="8.58396"
                        zFract="0.41872976"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="7.44041"
                        xFract="0.38155949"
                        y3="10.20632"
                        yFract="0.510316"
                        z3="7.49484"
                        zFract="0.36560195"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="11.13589"
                        xFract="0.57107128"
                        y3="10.68238"
                        yFract="0.534119"
                        z3="7.23065"
                        zFract="0.35271463"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="10.92937"
                        xFract="0.56048051"
                        y3="13.90549"
                        yFract="0.6952745"
                        z3="11.48851"
                        zFract="0.56041512"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="7.3808"
                        xFract="0.37850256"
                        y3="12.91854"
                        yFract="0.645927"
                        z3="11.75909"
                        zFract="0.57361415"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="8.14241"
                        xFract="0.41755949"
                        y3="7.1820"
                        yFract="0.3591"
                        z3="9.43515"
                        zFract="0.46025122"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="11.79756"
                        xFract="0.60500308"
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                  <bond atomRefs2="a46 a76" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a71" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a56 a72" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a65" order="S"/>
                  <bond atomRefs2="a58 a80" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a81" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
                  <bond atomRefs2="a60 a82" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a68" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a69" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a66 a79" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
               </bondArray>
               <formula concise="C6H17Mo12O47P">
                  <atomArray count="6 17 12 47 1" elementType="C H Mo O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2006.2897609999968</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H11O6.12Mo.O4P.2H2O.3HO.32O/c7-1-3(9)5(11)6(12)4(10)2-8;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1,3-6,8,10-12H,2H2;;;;;;;;;;;;;;2*1H2;3*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:64,66,63,65,62,61,54,59,57,58,56,55;1;2;3;5;6;7;8;9;10;11;12;4;50,51,52,53,13;60;17;27;45;46;14;15;16;18;19;20;21;22;23;24;25;26;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;47;48;49/E:;;;;;;;;;;;;;(1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.3,7.1,9-1;;;;;;;;;;;;;1.1,2.1,3.1,4.1,5.4;;;3*1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:83MoMoMoMoMoMoMoMoMoMoMoMoP4O1O1O1OO1O1O1O1O1O1O1O1OO3OOOOOOOOOOOOOOOOOO3O3OOOO1O1O1O1O1OOOOOOCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s1s4;s1s5;s1s2;s1s3;s4s5;s5s11;s6s11;s6s7;s7s12;s4s12;s9s11;s2s11;s2s3;s3s12;s8s12;s8s9;s5s9;s4s8;s3s7;s2s6;s8s10;s9s10;s6s10;s7s10;s13;s13;s13;s13;;;;s4;;;;s55;s56s61;s57s62;s54s63;s58s61;s59s65;s61;s62;s63;s64;s55;s56;s17;s45;s27;s46;s65;s66;s66;s58;s59;s60;s60;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
