<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-11T10:27:46.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675232"
                        xFract="0.65384615"
                        y3="1.59974645"
                        yFract="0.65384615"
                        z3="1.32934071"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875343"
                        xFract="0.96153846"
                        y3="2.35256832"
                        yFract="0.96153846"
                        z3="3.72215375"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.14101051"
                        xFract="0.26964659"
                        y3="0.65973651"
                        yFract="0.26964659"
                        z3="5.79891365"
                        zFract="0.22869467"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44356556"
                        xFract="0.57746981"
                        y3="1.41287867"
                        yFract="0.57746981"
                        z3="8.17217704"
                        zFract="0.32019385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
               </bondArray>
               <formula concise="Pd4">
                  <atomArray count="4" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.68</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675234"
                        xFract="0.65384615"
                        y3="1.59974646"
                        yFract="0.65384615"
                        z3="1.32934066"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875344"
                        xFract="0.96153846"
                        y3="2.35256832"
                        yFract="0.96153846"
                        z3="3.72215385"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.1410105"
                        xFract="0.26964659"
                        y3="0.6597365"
                        yFract="0.26964659"
                        z3="5.79891368"
                        zFract="0.22869467"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44356559"
                        xFract="0.57746982"
                        y3="1.41287868"
                        yFract="0.57746982"
                        z3="8.17217704"
                        zFract="0.32019385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
               </bondArray>
               <formula concise="Pd4">
                  <atomArray count="4" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.68</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <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">40.1600</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </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|Pd|04Jan2005</array>
                  <array dictRef="cc:atomType" size="1">Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">106.420</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">4</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="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2700">-10.6215 -9.6283 -9.2403 -9.0269 -7.3081 -7.2977 -7.2977 -7.2677 -7.2676 -7.1501 -6.9203 -6.9202 -6.8563 -6.8563 -6.2514 -5.9451 -5.9435 -5.7135 -5.7134 -5.2357 -5.2356 -4.9602 -4.9596 -4.5301 -3.4297 -1.4134 -1.3631 -10.5393 -9.5505 -9.1779 -8.9556 -7.3892 -7.3400 -7.3075 -7.2485 -7.2312 -7.0672 -6.9538 -6.8854 -6.8750 -6.8097 -6.3858 -5.9774 -5.9675 -5.7037 -5.5919 -5.4248 -5.2374 -5.1472 -4.9570 -4.2606 -3.1520 -1.3402 -1.2791 -10.3010 -9.3311 -9.0037 -8.7572 -7.5734 -7.4356 -7.3645 -7.1350 -7.1013 -7.0370 -7.0142 -6.9102 -6.7448 -6.6743 -6.6190 -6.0404 -6.0118 -5.7864 -5.6931 -5.6111 -5.2421 -5.1375 -4.9493 -3.7635 -2.5689 -1.1257 -1.0218 -9.9366 -9.0286 -8.7685 -8.4874 -7.7691 -7.5540 -7.5213 -7.0712 -7.0657 -7.0116 -6.8715 -6.8623 -6.7881 -6.5544 -6.4629 -6.1953 -6.0634 -6.0089 -5.7783 -5.6886 -5.2499 -4.9387 -4.7943 -3.1987 -1.9027 -0.7777 -0.5881 -9.5175 -8.7984 -8.5907 -8.2410 -7.9911 -7.6818 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                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.1410"
                           xFract="0.26964419"
                           y3="0.65973"
                           yFract="0.26964393"
                           z3="5.79903"
                           zFract="0.22869934"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44355"
                           xFract="0.57746606"
                           y3="1.41287"
                           yFract="0.57746627"
                           z3="8.17243"
                           zFract="0.32020399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14098"
                           xFract="0.26963915"
                           y3="0.65972"
                           yFract="0.26963984"
                           z3="5.79938"
                           zFract="0.22871337"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44351"
                           xFract="0.57745597"
                           y3="1.41285"
                           yFract="0.57745809"
                           z3="8.17318"
                           zFract="0.32023403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14092"
                           xFract="0.26962401"
                           y3="0.65969"
                           yFract="0.26962758"
                           z3="5.80007"
                           zFract="0.22874107"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44343"
                           xFract="0.57743783"
                           y3="1.4128"
                           yFract="0.57743766"
                           z3="8.17467"
                           zFract="0.32029374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14082"
                           xFract="0.26960286"
                           y3="0.65962"
                           yFract="0.26959897"
                           z3="5.80146"
                           zFract="0.22879683"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44326"
                           xFract="0.577398"
                           y3="1.4127"
                           yFract="0.57739679"
                           z3="8.17767"
                           zFract="0.32041396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.1406"
                           xFract="0.2695494"
                           y3="0.6595"
                           yFract="0.26954993"
                           z3="5.80424"
                           zFract="0.22890839"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44294"
                           xFract="0.57732339"
                           y3="1.41251"
                           yFract="0.57731913"
                           z3="8.18366"
                           zFract="0.32065395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14054"
                           xFract="0.26953631"
                           y3="0.65946"
                           yFract="0.26953358"
                           z3="5.80509"
                           zFract="0.22894248"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44284"
                           xFract="0.57729817"
                           y3="1.41246"
                           yFract="0.57729869"
                           z3="8.18549"
                           zFract="0.32072727"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Pd"
                           id="a1"
                           x3="2.76675"
                           xFract="0.6538446"
                           y3="1.59975"
                           yFract="0.6538476"
                           z3="1.32934"
                           zFract="0.04614058"/>
                     <atom elementType="Pd"
                           id="a2"
                           x3="4.06875"
                           xFract="0.9615369"
                           y3="2.35257"
                           yFract="0.96153915"
                           z3="3.72215"
                           zFract="0.13842167"/>
                     <atom elementType="Pd"
                           id="a3"
                           x3="1.14044"
                           xFract="0.26951108"
                           y3="0.65941"
                           yFract="0.26951314"
                           z3="5.80736"
                           zFract="0.22903337"/>
                     <atom elementType="Pd"
                           id="a4"
                           x3="2.44272"
                           xFract="0.57726993"
                           y3="1.41239"
                           yFract="0.57727008"
                           z3="8.18575"
                           zFract="0.32073796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                  </bondArray>
                  <formula concise="Pd4">
                     <atomArray count="4" elementType="Pd"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">425.68</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="">
                     <scalar dataType="xsd:integer" id="auxInfo"/>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="4">-0.004 -0.005 -0.005 -0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="4">-0.007 -0.010 -0.010 -0.007</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="4">0.283 0.449 0.450 0.292</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="4">0.272 0.435 0.436 0.280</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.018</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.034</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.475</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.423</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7.56170300</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7.56129031</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-7.56156544</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.6976</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4926964E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">87.3</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="2.76675"
                        xFract="0.6538446"
                        y3="1.59975"
                        yFract="0.6538476"
                        z3="1.32934"
                        zFract="0.04614058"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="4.06875"
                        xFract="0.9615369"
                        y3="2.35257"
                        yFract="0.96153915"
                        z3="3.72215"
                        zFract="0.13842167"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="1.14044"
                        xFract="0.26951108"
                        y3="0.65941"
                        yFract="0.26951314"
                        z3="5.80736"
                        zFract="0.22903337"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="2.44272"
                        xFract="0.57726993"
                        y3="1.41239"
                        yFract="0.57727008"
                        z3="8.18575"
                        zFract="0.32073796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
               </bondArray>
               <formula concise="Pd4">
                  <atomArray count="4" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">425.68</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
