<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2020-02-25T14:17:28.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.102</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.101999999786992</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">14.3867</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.0000"
                        xFract="0.11111111"
                        y3="1.7516807"
                        yFract="0.22222222"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="1.51699998"
                        xFract="0.22222222"
                        y3="0.87584035"
                        yFract="0.11111111"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="3.03399997"
                        xFract="0.44444444"
                        y3="1.7516807"
                        yFract="0.22222222"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="4.55100005"
                        xFract="0.55555556"
                        y3="0.87584035"
                        yFract="0.11111111"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="6.06800003"
                        xFract="0.77777778"
                        y3="1.7516807"
                        yFract="0.22222222"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="7.58500002"
                        xFract="0.88888889"
                        y3="0.87584035"
                        yFract="0.11111111"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-1.51700003"
                        xFract="0.11111111"
                        y3="4.37920183"
                        yFract="0.55555556"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="0.0000"
                        xFract="0.22222222"
                        y3="3.5033614"
                        yFract="0.44444444"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="1.51699994"
                        xFract="0.44444444"
                        y3="4.37920183"
                        yFract="0.55555556"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="3.03400006"
                        xFract="0.55555556"
                        y3="3.5033614"
                        yFract="0.44444444"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="4.5510"
                        xFract="0.77777778"
                        y3="4.37920183"
                        yFract="0.55555556"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="6.06800003"
                        xFract="0.88888889"
                        y3="3.5033614"
                        yFract="0.44444444"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="-3.03400002"
                        xFract="0.11111111"
                        y3="7.00672288"
                        yFract="0.88888889"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="-1.51700003"
                        xFract="0.22222222"
                        y3="6.13088253"
                        yFract="0.77777778"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a15"
                        x3="-0.00000005"
                        xFract="0.44444444"
                        y3="7.00672288"
                        yFract="0.88888889"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a16"
                        x3="1.51700003"
                        xFract="0.55555556"
                        y3="6.13088253"
                        yFract="0.77777778"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="Mo"
                        id="a17"
                        x3="3.03400002"
                        xFract="0.77777778"
                        y3="7.00672288"
                        yFract="0.88888889"
                        z3="2.33692764"
                        zFract="0.16243667"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="4.5510"
                        xFract="0.88888889"
                        y3="6.13088253"
                        yFract="0.77777778"
                        z3="0.04976431"
                        zFract="0.00345905"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03399997"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.06800003"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.58500002"
                        xFract="1.0000"
                        y3="2.62752105"
                        yFract="0.33333333"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.51699998"
                        xFract="0.33333333"
                        y3="2.62752105"
                        yFract="0.33333333"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.55100005"
                        xFract="0.66666667"
                        y3="2.62752105"
                        yFract="0.33333333"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.06799998"
                        xFract="1.0000"
                        y3="5.25504218"
                        yFract="0.66666667"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.00000005"
                        xFract="0.33333333"
                        y3="5.25504218"
                        yFract="0.66666667"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.03400002"
                        xFract="0.66666667"
                        y3="5.25504218"
                        yFract="0.66666667"
                        z3="1.19334598"
                        zFract="0.08294786"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.51699998"
                        xFract="0.3366115"
                        y3="2.67920181"
                        yFract="0.33988967"
                        z3="3.93692765"
                        zFract="0.2736505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
               </bondArray>
               <formula concise="C9CuMo18">
                  <atomArray count="9 1 18" elementType="C Cu Mo"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1898.562300000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/9C.Cu.18Mo">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:28MoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoC2C3C3C3C6C6C3C6C6Cu/rB:s1;s2;s3;s4;s5;;s1s7;s8;s3s9;s10;s5s11;;s7s13;s14;s9s15;s16;s11s17;s1s2;s2s3s4;s4s5s6;s5s6s12;s1s2s3s8s9s10;s3s4s5s10s11s12;s11s12s18;s7s8s9s14s15s16;s9s10s11s16s17s18;s1s3s9;/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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">155.0000</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">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Mo 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="3">Mo C Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">95.940 12.011 63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">6.000 4.000 11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">18 9 1</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="4">1 2 3 4</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="384">-13.4545 -12.8458 -12.8398 -12.8364 -12.8346 -12.8211 -12.8194 -12.6033 -12.5913 -7.6422 -7.1938 -7.1431 -7.1421 -7.1414 -7.1406 -7.1375 -6.6095 -6.6092 -6.6003 -6.5989 -5.8874 -5.8705 -5.8630 -5.8582 -5.8402 -5.8361 -5.6427 -5.6423 -5.5207 -5.5079 -5.5033 -5.5004 -5.4938 -5.4598 -5.3165 -5.2842 -4.3678 -4.1895 -4.1894 -4.1555 -4.1405 -4.1398 -3.4392 -3.2442 -3.2434 -2.9886 -2.9881 -2.9548 -2.5281 -2.4275 -2.3579 -2.3578 -2.3181 -2.2984 -2.2974 -2.0643 -2.0640 -1.9084 -1.9042 -1.8988 -1.8627 -1.8588 -1.8382 -1.7267 -1.7207 -1.7202 -1.6692 -1.6673 -1.4977 -1.2874 -0.9773 -0.9538 -0.6066 -0.6061 -0.5153 -0.4930 -0.4720 -0.4666 -0.4600 -0.4558 -0.4341 -0.3990 -0.3958 -0.3283 -0.3234 -0.3234 0.2901 0.2916 0.2936 0.3520 0.3522 0.4853 0.4882 0.5543 0.5861 0.5997 -13.3354 -13.0672 -12.8983 -12.8887 -12.7386 -12.7276 -12.7252 -12.6425 -12.6311 -7.3887 -7.3357 -7.1445 -7.1320 -6.8947 -6.8882 -6.8286 -6.8136 -6.7918 -6.3631 -6.2703 -6.2691 -6.0593 -6.0270 -5.9636 -5.8325 -5.8316 -5.7322 -5.7120 -5.7006 -5.6485 -5.6291 -5.5788 -5.5588 -5.4774 -5.4482 -5.4229 -4.6094 -4.1714 -4.0739 -3.7414 -3.6408 -3.5550 -3.3985 -3.3613 -3.2629 -3.1790 -3.0964 -2.9714 -2.9555 -2.9055 -2.5413 -2.3641 -2.3606 -2.2592 -2.2062 -2.1767 -2.1167 -2.0147 -1.8816 -1.8612 -1.8535 -1.8256 -1.8155 -1.7818 -1.7227 -1.5581 -1.5464 -1.4098 -1.2690 -1.1423 -1.1345 -1.1159 -1.0918 -0.9401 -0.8049 -0.8013 -0.6475 -0.6383 -0.5587 -0.4811 -0.4730 -0.4638 -0.2961 -0.0550 0.0236 0.0628 0.1916 0.2000 0.2133 0.2165 0.3010 0.3466 0.5045 0.5065 0.6576 0.7314 -13.3354 -13.0673 -12.8986 -12.8884 -12.7391 -12.7272 -12.7252 -12.6425 -12.6310 -7.3891 -7.3358 -7.1450 -7.1315 -6.8967 -6.8869 -6.8275 -6.8136 -6.7920 -6.3634 -6.2699 -6.2691 -6.0590 -6.0272 -5.9633 -5.8329 -5.8315 -5.7302 -5.7127 -5.7010 -5.6479 -5.6290 -5.5775 -5.5605 -5.4788 -5.4479 -5.4228 -4.6092 -4.1716 -4.0747 -3.7388 -3.6417 -3.5571 -3.3992 -3.3620 -3.2611 -3.1765 -3.0972 -2.9700 -2.9558 -2.9071 -2.5424 -2.3628 -2.3616 -2.2575 -2.2062 -2.1771 -2.1158 -2.0149 -1.8825 -1.8629 -1.8535 -1.8241 -1.8159 -1.7826 -1.7226 -1.5591 -1.5468 -1.4092 -1.2687 -1.1423 -1.1339 -1.1163 -1.0907 -0.9397 -0.8050 -0.8009 -0.6477 -0.6384 -0.5575 -0.4815 -0.4741 -0.4645 -0.2957 -0.0550 0.0236 0.0633 0.1931 0.2002 0.2120 0.2143 0.3012 0.3461 0.5022 0.5057 0.6605 0.7371 -13.1474 -13.1430 -13.1346 -12.7295 -12.7287 -12.7235 -12.6852 -12.6844 -12.6824 -7.2663 -7.2582 -7.2301 -6.8541 -6.8355 -6.8165 -6.8089 -6.7990 -6.7985 -6.3654 -6.3554 -6.3425 -6.1337 -6.1181 -6.1054 -5.8579 -5.8494 -5.8477 -5.6506 -5.6347 -5.6151 -5.6122 -5.6108 -5.5988 -5.5932 -5.5852 -5.5783 -4.3502 -4.2333 -4.2227 -3.5590 -3.4775 -3.3589 -3.3273 -3.2085 -3.1943 -3.0256 -3.0230 -3.0014 -2.9297 -2.8689 -2.8431 -2.7315 -2.7230 -2.5949 -2.4488 -2.4182 -2.2634 -1.8611 -1.8550 -1.8536 -1.8227 -1.7946 -1.5973 -1.5560 -1.5508 -1.5402 -1.3231 -1.3070 -1.2945 -1.2240 -1.2166 -1.1518 -0.9348 -0.9325 -0.8674 -0.8636 -0.8590 -0.6494 -0.6345 -0.6028 -0.3254 -0.2935 -0.2703 -0.2400 -0.1596 -0.1348 -0.0514 -0.0118 -0.0081 0.4184 0.4273 0.4398 0.6059 0.6229 0.6779 0.7803</array>
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                  </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">-194.11339595</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="v:noEntropyEnergy"
                             units="nonsi:electronvolt">-194.06230823</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:e0" units="nonsi:electronvolt">-194.08785209</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:deltaEnergy"
                             units="nonsi:electronvolt">0.6409065E-04</scalar>
                     <scalar dataType="xsd:double" dictRef="v:efermi" units="nonsi:electronvolt">-0.6089</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.102</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.101999999786992</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">14.3867</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Mo"
                        id="a1"
                        x3="0.01767"
                        xFract="0.11396898"
                        y3="1.76613"
                        yFract="0.22405529"
                        z3="2.31593"
                        zFract="0.16097715"/>
                  <atom elementType="Mo"
                        id="a2"
                        x3="1.5170"
                        xFract="0.22038079"
                        y3="0.84681"
                        yFract="0.10742825"
                        z3="0.03278"
                        zFract="0.00227849"/>
                  <atom elementType="Mo"
                        id="a3"
                        x3="3.01633"
                        xFract="0.44341965"
                        y3="1.76613"
                        yFract="0.22405529"
                        z3="2.31593"
                        zFract="0.16097715"/>
                  <atom elementType="Mo"
                        id="a4"
                        x3="4.56196"
                        xFract="0.55632135"
                        y3="0.86893"
                        yFract="0.11023445"
                        z3="0.03423"
                        zFract="0.00237928"/>
                  <atom elementType="Mo"
                        id="a5"
                        x3="6.0680"
                        xFract="0.77785448"
                        y3="1.75289"
                        yFract="0.22237563"
                        z3="2.33081"
                        zFract="0.16201144"/>
                  <atom elementType="Mo"
                        id="a6"
                        x3="7.57404"
                        xFract="0.88724643"
                        y3="0.86893"
                        yFract="0.11023445"
                        z3="0.03423"
                        zFract="0.00237928"/>
                  <atom elementType="Mo"
                        id="a7"
                        x3="-1.50512"
                        xFract="0.11216438"
                        y3="4.37523"
                        yFract="0.55505168"
                        z3="2.3265"
                        zFract="0.16171186"/>
                  <atom elementType="Mo"
                        id="a8"
                        x3="-0.02674"
                        xFract="0.22020026"
                        y3="3.5178"
                        yFract="0.44627615"
                        z3="0.02792"
                        zFract="0.00194068"/>
                  <atom elementType="Mo"
                        id="a9"
                        x3="1.5170"
                        xFract="0.44347257"
                        y3="4.36388"
                        yFract="0.5536118"
                        z3="2.31442"
                        zFract="0.16087219"/>
                  <atom elementType="Mo"
                        id="a10"
                        x3="3.06074"
                        xFract="0.55940923"
                        y3="3.5178"
                        yFract="0.44627615"
                        z3="0.02792"
                        zFract="0.00194068"/>
                  <atom elementType="Mo"
                        id="a11"
                        x3="4.53912"
                        xFract="0.77622063"
                        y3="4.37523"
                        yFract="0.55505168"
                        z3="2.3265"
                        zFract="0.16171186"/>
                  <atom elementType="Mo"
                        id="a12"
                        x3="6.0680"
                        xFract="0.88967915"
                        y3="3.51582"
                        yFract="0.44602497"
                        z3="0.03855"
                        zFract="0.00267956"/>
                  <atom elementType="Mo"
                        id="a13"
                        x3="-3.0340"
                        xFract="0.11176934"
                        y3="7.0171"
                        yFract="0.89020536"
                        z3="2.32844"
                        zFract="0.16184671"/>
                  <atom elementType="Mo"
                        id="a14"
                        x3="-1.53001"
                        xFract="0.22063286"
                        y3="6.12836"
                        yFract="0.77745777"
                        z3="0.04129"
                        zFract="0.00287001"/>
                  <atom elementType="Mo"
                        id="a15"
                        x3="0.0019"
                        xFract="0.44455342"
                        y3="7.00515"
                        yFract="0.88868935"
                        z3="2.33054"
                        zFract="0.16199267"/>
                  <atom elementType="Mo"
                        id="a16"
                        x3="1.5170"
                        xFract="0.55670667"
                        y3="6.14903"
                        yFract="0.78008001"
                        z3="0.03101"
                        zFract="0.00215546"/>
                  <atom elementType="Mo"
                        id="a17"
                        x3="3.0321"
                        xFract="0.77746926"
                        y3="7.00515"
                        yFract="0.88868935"
                        z3="2.33054"
                        zFract="0.16199267"/>
                  <atom elementType="Mo"
                        id="a18"
                        x3="4.56401"
                        xFract="0.89015824"
                        y3="6.12836"
                        yFract="0.77745777"
                        z3="0.04129"
                        zFract="0.00287001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.00961"
                        xFract="-0.00108753"
                        y3="-0.0005"
                        yFract="-0.00006343"
                        z3="1.18489"
                        zFract="0.0823601"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.04361"
                        xFract="0.33435743"
                        y3="-0.0005"
                        yFract="-0.00006343"
                        z3="1.18489"
                        zFract="0.0823601"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.0680"
                        xFract="0.66675103"
                        y3="0.00133"
                        yFract="0.00016873"
                        z3="1.19425"
                        zFract="0.0830107"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.57703"
                        xFract="0.99876972"
                        y3="2.62193"
                        yFract="0.33262404"
                        z3="1.17819"
                        zFract="0.08189439"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.5170"
                        xFract="0.33363139"
                        y3="2.63222"
                        yFract="0.33392945"
                        z3="1.10771"
                        zFract="0.07699542"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.55897"
                        xFract="0.66718765"
                        y3="2.62193"
                        yFract="0.33262404"
                        z3="1.17819"
                        zFract="0.08189439"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.0680"
                        xFract="0.99987617"
                        y3="5.25309"
                        yFract="0.66641901"
                        z3="1.21382"
                        zFract="0.08437098"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.00238"
                        xFract="0.33428798"
                        y3="5.26597"
                        yFract="0.668053"
                        z3="1.1732"
                        zFract="0.08154754"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.03162"
                        xFract="0.66709835"
                        y3="5.26597"
                        yFract="0.668053"
                        z3="1.1732"
                        zFract="0.08154754"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="1.5170"
                        xFract="0.33411347"
                        y3="2.63982"
                        yFract="0.3348936"
                        z3="4.34006"
                        zFract="0.30167168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
               </bondArray>
               <formula concise="C9CuMo18">
                  <atomArray count="9 1 18" elementType="C Cu Mo"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1898.562300000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/9C.Cu.18Mo">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:28MoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoMoC2C3C3C3C6C6C3C6C6Cu/rB:s1;s2;s3;s4;s5;;s1s7;s8;s3s9;s10;s5s11;;s7s13;s14;s9s15;s16;s11s17;s1s2;s2s3s4;s4s5s6;s5s6s12;s1s2s3s8s9s10;s3s4s5s10s11s12;s11s12s18;s7s8s9s14s15s16;s9s10s11s16s17s18;s1s3s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
