<?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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-07-21T18:25:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="5.16435391"
                        xFract="0.77564001"
                        y3="1.35223812"
                        yFract="0.27569071"
                        z3="10.1432233"
                        zFract="0.42162604"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.40610745"
                        xFract="0.63908069"
                        y3="3.11772364"
                        yFract="0.6356332"
                        z3="6.22364919"
                        zFract="0.24930243"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="8.3725106"
                        xFract="0.9879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="4.1631675"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.1013515"
                        xFract="0.8379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.7398946"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.25947713"
                        xFract="0.78686801"
                        y3="1.40726297"
                        yFract="0.28690903"
                        z3="8.58657655"
                        zFract="0.35417735"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.00444803"
                        xFract="0.63876658"
                        y3="0.68090976"
                        yFract="0.13882207"
                        z3="6.0511273"
                        zFract="0.24928406"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.9636426"
                        xFract="0.9879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="6.67497083"
                        xFract="0.78732373"
                        y3="3.86676417"
                        yFract="0.78834559"
                        z3="8.62222284"
                        zFract="0.34822328"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="2.8641545"
                        xFract="0.3379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.3937126"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57987636"
                        xFract="0.1381748"
                        y3="3.13029556"
                        yFract="0.63819633"
                        z3="6.02761183"
                        zFract="0.24828838"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="5.5441816"
                        xFract="0.4879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="4.2730225"
                        xFract="0.3379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.44077933"
                        xFract="0.28837284"
                        y3="1.40921066"
                        yFract="0.28730612"
                        z3="8.2766115"
                        zFract="0.34824774"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="1.15914996"
                        xFract="0.13563895"
                        y3="0.68216806"
                        yFract="0.13907861"
                        z3="5.87754129"
                        zFract="0.24930557"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.1353136"
                        xFract="0.4879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.8169855"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="3.85489184"
                        xFract="0.28863597"
                        y3="3.86820396"
                        yFract="0.78863913"
                        z3="8.45004492"
                        zFract="0.34823868"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.6924835"
                        xFract="0.8379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HPt16">
                  <atomArray count="1 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="5.1643539"
                        xFract="0.77564001"
                        y3="1.3522381"
                        yFract="0.27569071"
                        z3="10.14322328"
                        zFract="0.42162604"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.40610741"
                        xFract="0.63908069"
                        y3="3.11772363"
                        yFract="0.6356332"
                        z3="6.22364921"
                        zFract="0.24930243"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="8.3725106"
                        xFract="0.9879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="4.1631675"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.1013515"
                        xFract="0.8379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.7398946"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.25947712"
                        xFract="0.78686801"
                        y3="1.40726296"
                        yFract="0.28690903"
                        z3="8.58657646"
                        zFract="0.35417735"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.00444803"
                        xFract="0.63876658"
                        y3="0.68090977"
                        yFract="0.13882207"
                        z3="6.0511273"
                        zFract="0.24928406"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.9636426"
                        xFract="0.9879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="6.67497082"
                        xFract="0.78732373"
                        y3="3.86676416"
                        yFract="0.78834559"
                        z3="8.62222281"
                        zFract="0.34822328"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="2.8641545"
                        xFract="0.3379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.3937126"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.57987634"
                        xFract="0.1381748"
                        y3="3.13029556"
                        yFract="0.63819633"
                        z3="6.0276119"
                        zFract="0.24828838"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="5.5441816"
                        xFract="0.4879775"
                        y3="4.84594072"
                        yFract="0.9879775"
                        z3="3.9900765"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="4.2730225"
                        xFract="0.3379775"
                        y3="4.11020422"
                        yFract="0.8379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.4407793"
                        xFract="0.28837283"
                        y3="1.40921066"
                        yFract="0.28730612"
                        z3="8.2766116"
                        zFract="0.34824774"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="1.15914998"
                        xFract="0.13563895"
                        y3="0.68216806"
                        yFract="0.13907861"
                        z3="5.87754129"
                        zFract="0.24930557"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.1353136"
                        xFract="0.4879775"
                        y3="2.39348572"
                        yFract="0.4879775"
                        z3="3.8169855"
                        zFract="0.1500"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="3.85489183"
                        xFract="0.28863597"
                        y3="3.86820394"
                        yFract="0.78863913"
                        z3="8.45004504"
                        zFract="0.34823868"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.6924835"
                        xFract="0.8379775"
                        y3="1.65774922"
                        yFract="0.3379775"
                        z3="1.5668036"
                        zFract="0.0500"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HPt16">
                  <atomArray count="1 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-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">161.0000</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: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="2">PAW_PBE H 15Jun2001|PAW_PBE Pt 05Jan2001</array>
                  <array dictRef="cc:atomType" size="2">H Pt</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.000 195.080</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.000 10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 16</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>
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-0.006855 0.027572 0.015458 -0.000703 0.002050 -0.032999 -0.019075 0.117404 -0.002895 0.013194 -0.003495 0.011885 0.069411 -0.030892 -0.017072 -0.000881 0.004398 0.006610 0.002963 -0.254578 -0.041436 -0.024269 -0.036890 0.007385 -0.005956 0.000306 -0.014283 0.005177 -0.008682 0.015109 -0.019913 0.115664 -0.001647 -0.006458 -0.009913 0.008585 0.004787 0.013931 -0.001760 -0.000870 -0.008652 0.003005 -0.003337 0.000158 -0.010911 0.022081 0.116176 0.065415 -0.024581 -0.030813 -0.006921 -0.004851 -0.001878 0.008905 0.000535 0.003640 -0.035061 -0.020116 0.114535 -0.004235 0.005212 -0.000855 0.011224 0.069289 -0.030849 -0.008271 -0.000529 0.004358 0.006044 0.003208 -0.253900 -0.042122 -0.024303 -0.036486 0.001724 -0.004353 0.001356 -0.009382 0.003530 -0.002197 0.013693 -0.020033 0.114517 0.000501 -0.005741 -0.002867 0.008151 0.004859 0.013758 -0.001669 -0.001001 -0.006375 0.000212 0.000168 -0.001606 -0.011043 0.021463 0.117724 0.065575 -0.024767 -0.030560 -0.005298 -0.002904 0.001047 0.003910 -0.000114 -0.001260 -0.034133 -0.019644 0.116008 -0.003808 0.002618 -0.000286 0.011245 0.069221 -0.030624 -0.006412 -0.002737 0.003315 0.005849 0.003241 -0.251185 -0.042191 -0.024464 -0.036784 -0.000569 -0.003742 0.000131 -0.002582 -0.001953 -0.002271 0.012985 -0.019919 0.117443 -0.000342 -0.000226 -0.008171 0.008271 0.004758 0.013452</matrix>
               </module>
            </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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">-0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="17">0.000 -0.002 -0.002 -0.001 -0.002 -0.002 -0.002 -0.001 -0.001 -0.002 -0.002 -0.001 -0.001 -0.002 -0.002 -0.001 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="17">0.000 0.102 0.126 0.088 0.027 0.102 0.126 0.059 0.088 0.112 0.126 0.088 0.059 0.102 0.126 0.059 0.088</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="17">-0.001 0.100 0.124 0.087 0.025 0.100 0.124 0.058 0.087 0.110 0.124 0.087 0.058 0.100 0.124 0.058 0.088</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.025</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">1.480</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.453</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.16975022</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-70.12488578</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-70.15479541</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-8.7484</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8480272E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.667241101813827</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.667240973429664</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.194183</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="5.16425"
                        xFract="0.77562754"
                        y3="1.35218"
                        yFract="0.27567886"
                        z3="10.1292"
                        zFract="0.4210218"/>
                  <atom elementType="Pt"
                        id="a2"
                        x3="5.40561"
                        xFract="0.63904491"
                        y3="3.11721"
                        yFract="0.63552848"
                        z3="6.21957"
                        zFract="0.24912866"/>
                  <atom elementType="Pt"
                        id="a3"
                        x3="8.37251"
                        xFract="0.98797747"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="4.16317"
                        zFract="0.15000011"/>
                  <atom elementType="Pt"
                        id="a4"
                        x3="7.10135"
                        xFract="0.83797766"
                        y3="4.1102"
                        yFract="0.83797664"
                        z3="1.73989"
                        zFract="0.04999981"/>
                  <atom elementType="Pt"
                        id="a5"
                        x3="5.2575"
                        xFract="0.78663558"
                        y3="1.40611"
                        yFract="0.28667397"
                        z3="8.5729"
                        zFract="0.35359467"/>
                  <atom elementType="Pt"
                        id="a6"
                        x3="4.00271"
                        xFract="0.63855578"
                        y3="0.67996"
                        yFract="0.13862844"
                        z3="6.04592"
                        zFract="0.24906559"/>
                  <atom elementType="Pt"
                        id="a7"
                        x3="6.96364"
                        xFract="0.98797661"
                        y3="2.39349"
                        yFract="0.48797837"
                        z3="3.99008"
                        zFract="0.15000015"/>
                  <atom elementType="Pt"
                        id="a8"
                        x3="6.67161"
                        xFract="0.78692602"
                        y3="3.86483"
                        yFract="0.78795126"
                        z3="8.61432"
                        zFract="0.34789438"/>
                  <atom elementType="Pt"
                        id="a9"
                        x3="2.86415"
                        xFract="0.33797663"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.39371"
                        zFract="0.0499999"/>
                  <atom elementType="Pt"
                        id="a10"
                        x3="2.5797"
                        xFract="0.13815942"
                        y3="3.13014"
                        yFract="0.63816461"
                        z3="6.02357"
                        zFract="0.24811482"/>
                  <atom elementType="Pt"
                        id="a11"
                        x3="5.54418"
                        xFract="0.48797729"
                        y3="4.84594"
                        yFract="0.98797735"
                        z3="3.99008"
                        zFract="0.15000016"/>
                  <atom elementType="Pt"
                        id="a12"
                        x3="4.27302"
                        xFract="0.33797749"
                        y3="4.1102"
                        yFract="0.83797664"
                        z3="1.5668"
                        zFract="0.04999986"/>
                  <atom elementType="Pt"
                        id="a13"
                        x3="2.43752"
                        xFract="0.28799069"
                        y3="1.4073"
                        yFract="0.28691658"
                        z3="8.26829"
                        zFract="0.34790048"/>
                  <atom elementType="Pt"
                        id="a14"
                        x3="1.1586"
                        xFract="0.13554559"
                        y3="0.68213"
                        yFract="0.13907085"
                        z3="5.87339"
                        zFract="0.2491281"/>
                  <atom elementType="Pt"
                        id="a15"
                        x3="4.13531"
                        xFract="0.48797643"
                        y3="2.39349"
                        yFract="0.48797837"
                        z3="3.81699"
                        zFract="0.1500002"/>
                  <atom elementType="Pt"
                        id="a16"
                        x3="3.8509"
                        xFract="0.28813177"
                        y3="3.86622"
                        yFract="0.78823465"
                        z3="8.4422"
                        zFract="0.34791401"/>
                  <atom elementType="Pt"
                        id="a17"
                        x3="5.69248"
                        xFract="0.8379768"
                        y3="1.65775"
                        yFract="0.33797766"
                        z3="1.5668"
                        zFract="0.04999985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="HPt16">
                  <atomArray count="1 16" elementType="H Pt"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3121.248</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
